{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,11]],"date-time":"2026-02-11T20:53:22Z","timestamp":1770843202748,"version":"3.50.1"},"reference-count":105,"publisher":"MDPI AG","issue":"15","license":[{"start":{"date-parts":[[2021,7,26]],"date-time":"2021-07-26T00:00:00Z","timestamp":1627257600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001824","name":"Grantov\u00e1 Agentura \u010cesk\u00e9 Republiky","doi-asserted-by":"publisher","award":["20-08130S"],"award-info":[{"award-number":["20-08130S"]}],"id":[{"id":"10.13039\/501100001824","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001823","name":"Ministerstvo \u0160kolstv\u00ed, Ml\u00e1de\u017ee a T\u011blov\u00fdchovy","doi-asserted-by":"publisher","award":["e-INFRA CZ (ID:90140)"],"award-info":[{"award-number":["e-INFRA CZ (ID:90140)"]}],"id":[{"id":"10.13039\/501100001823","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001823","name":"Ministerstvo \u0160kolstv\u00ed, Ml\u00e1de\u017ee a T\u011blov\u00fdchovy","doi-asserted-by":"publisher","award":["e-INFRA LM2018140"],"award-info":[{"award-number":["e-INFRA LM2018140"]}],"id":[{"id":"10.13039\/501100001823","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001823","name":"Ministerstvo \u0160kolstv\u00ed, Ml\u00e1de\u017ee a T\u011blov\u00fdchovy","doi-asserted-by":"publisher","award":["LM2015085"],"award-info":[{"award-number":["LM2015085"]}],"id":[{"id":"10.13039\/501100001823","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Materials"],"abstract":"<jats:p>We performed a quantum-mechanical molecular-dynamics (MD) study of Fe3Al with and without hydrogen atoms under conditions of uniaxial deformation up to the point of fracture. Addressing a long-lasting problem of hydrogen-induced brittleness of iron-aluminides under ambient conditions, we performed our density-functional-theory (DFT) MD simulations for T = 300 K (room temperature). Our MD calculations include a series of H concentrations ranging from 0.23 to 4 at.% of H and show a clear preference of H atoms for tetrahedral-like interstitial positions within the D03 lattice of Fe3Al. In order to shed more light on these findings, we performed a series of static lattice-simulations with the H atoms located in different interstitial sites. The H atoms in two different types of octahedral sites (coordinated by either one Al and five Fe atoms or two Al and four Fe atoms) represent energy maxima. Our structural relaxation of the H atoms in the octahedral sites lead to minimization of the energy when the H atom moved away from this interstitial site into a tetrahedral-like position with four nearest neighbors representing an energy minimum. Our ab initio MD simulations of uniaxial deformation along the \u27e8001\u27e9 crystallographic direction up to the point of fracture reveal that the hydrogen atoms are located at the newly-formed surfaces of fracture planes even for the lowest computed H concentrations. The maximum strain associated with the fracture is then lower than that of H-free Fe3Al. We thus show that the hydrogen-related fracture initiation in Fe3Al in the case of an elastic type of deformation as an intrinsic property which is active even if all other plasticity mechanism are absent. The newly created fracture surfaces are partly non-planar (not atomically flat) due to thermal motion and, in particular, the H atoms creating locally different environments.<\/jats:p>","DOI":"10.3390\/ma14154155","type":"journal-article","created":{"date-parts":[[2021,7,26]],"date-time":"2021-07-26T22:22:46Z","timestamp":1627338166000},"page":"4155","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["The Effect of Hydrogen on the Stress-Strain Response in Fe3Al: An ab initio Molecular-Dynamics Study"],"prefix":"10.3390","volume":"14","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8172-1683","authenticated-orcid":false,"given":"Petr","family":"\u0160est\u00e1k","sequence":"first","affiliation":[{"name":"Central European Institute of Technology (CEITEC), Brno University of Technology, Technick\u00e1 2, CZ-616 69 Brno, Czech Republic"},{"name":"Faculty of Mechanical Engineering, Brno University of Technology, Technick\u00e1 2, CZ-616 69 Brno, Czech Republic"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1892-6859","authenticated-orcid":false,"given":"Martin","family":"Fri\u00e1k","sequence":"additional","affiliation":[{"name":"Institute of Physics of Materials, v.v.i., Czech Academy of Sciences, \u017di\u017ekova 22, CZ-616 62 Brno, Czech Republic"},{"name":"Central European Institute of Technology (CEITEC), Brno University of Technology, Technick\u00e1 2, CZ-616 69 Brno, Czech Republic"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5724-890X","authenticated-orcid":false,"given":"Mojm\u00edr","family":"\u0160ob","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Faculty of Science, Masaryk University, Kotl\u00e1\u0159sk\u00e1 2, CZ-611 37 Brno, Czech Republic"},{"name":"Institute of Physics of Materials, v.v.i., Czech Academy of Sciences, \u017di\u017ekova 22, CZ-616 62 Brno, Czech Republic"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2021,7,26]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Sauthoff, G. (1995). Intermetallics, VCH Verlagsgesellschaft.","DOI":"10.1002\/9783527615414"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"579","DOI":"10.1016\/S0966-9795(97)00045-9","article-title":"Ordered intermetallic alloys: An assessment","volume":"5","author":"Liu","year":"1997","journal-title":"Intermetallics"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"2127","DOI":"10.1016\/S0022-3697(97)00155-8","article-title":"The solubility of hydrogen in Fe3Al-intermetallics","volume":"58","author":"Xu","year":"1997","journal-title":"J. Phys. Chem. Solids"},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S0921-5093(98)00909-5","article-title":"Iron aluminides: Present status and future prospects","volume":"258","author":"Stoloff","year":"1998","journal-title":"Mater. Sci. Eng. A"},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"1505","DOI":"10.1016\/S1359-6462(98)00075-X","article-title":"Hydrogen Diffusivity in a Fe3Al-Based Alloy","volume":"38","author":"Cheng","year":"1998","journal-title":"Scr. Mater."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"1291","DOI":"10.1023\/A:1006650503369","article-title":"TEM observation on stress corrosion cracking of Fe3Al alloy in acetone and water","volume":"18","author":"Gu","year":"1999","journal-title":"J. Mater. Sci. Lett."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"253","DOI":"10.1179\/095066001771048718","article-title":"Moisture induced environmental embrittlement of intermetallics","volume":"46","author":"Chen","year":"2001","journal-title":"Int. Mater. Rev."},{"key":"ref_8","unstructured":"Okamoto, H. (1993). Al-Fe (Aluminium-Iron). Phase Diagrams of Binary Iron Alloys, ASM International."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"209","DOI":"10.1007\/BF02667305","article-title":"The Fe-Al-Ti system","volume":"16","author":"Palm","year":"1995","journal-title":"J. Phase Equilibria"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"1291","DOI":"10.1016\/j.intermet.2005.11.026","article-title":"Assessment of the Al-Fe-Ti system","volume":"14","author":"Palm","year":"2006","journal-title":"Intermetallics"},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"1345","DOI":"10.1016\/j.intermet.2004.03.017","article-title":"Deformation behaviour and oxidation resistance of single-phase and two-phase L21-ordered Fe-Al-Ti alloys","volume":"12","author":"Palm","year":"2004","journal-title":"Intermetallics"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"2896","DOI":"10.1016\/j.actamat.2009.02.046","article-title":"An assessment of the entire Al-Fe system including D03 ordering","volume":"57","author":"Sundman","year":"2009","journal-title":"Acta Mater."},{"key":"ref_13","doi-asserted-by":"crossref","unstructured":"Zamanzade, M., Barnoush, A., and Motz, C. (2016). A Review on the Properties of Iron Aluminide Intermetallics. Crystals, 6.","DOI":"10.3390\/cryst6010010"},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"399","DOI":"10.1016\/0921-5093(94)03240-8","article-title":"Hydrogen embrittlement of Fe3Al alloys","volume":"192\u2013193","author":"Castagna","year":"1995","journal-title":"Mater. Sci. Eng. A"},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"91","DOI":"10.1016\/j.jmmm.2018.07.065","article-title":"Phase separation in Fe-Ti-Al alloy\u2014Structural, magnetic, and M\u00f6ssbauer study","volume":"468","author":"Titov","year":"2018","journal-title":"J. Magn. Magn. Mater."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"012017","DOI":"10.1088\/1757-899X\/461\/1\/012017","article-title":"Force-to-Stress Conversion Methods in Small Punch Testing Exemplified by Creep Results of Fe-Al Alloy with Chromium and Cerium Additions","volume":"461","year":"2018","journal-title":"IOP Conf. Ser. Mater. Sci. Eng."},{"key":"ref_17","first-page":"205","article-title":"Small punch creep of Fe-Al-Cr alloy with Ce addition and its relation to uniaxial creep tests","volume":"56","year":"2018","journal-title":"Kov. Mater. Met. Mater."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"18","DOI":"10.1016\/j.tafmec.2018.11.005","article-title":"Tensile, creep and fracture testing of prospective Fe-Al-based alloys using miniature specimens","volume":"99","year":"2019","journal-title":"Theor. Appl. Fract. Mech."},{"key":"ref_19","doi-asserted-by":"crossref","unstructured":"Dobe\u0161, F., Dym\u00e1\u010dek, P., and Fri\u00e1k, M. (2019). The Influence of Niobium Additions on Creep Resistance of Fe-27 at. % Al Alloys. Metals, 9.","DOI":"10.3390\/met9070739"},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"198","DOI":"10.22226\/2410-3535-2021-2-198-203","article-title":"High-temperature heat treatment of hypersonic metallization coatings from pseudoalloy \u201cFe-Al\u201d","volume":"11","author":"Grigorchik","year":"2021","journal-title":"Lett. Mater."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"100769","DOI":"10.1016\/j.pmatsci.2020.100769","article-title":"Advanced intermetallic iron aluminide coatings for high temperature applications","volume":"118","author":"Deevi","year":"2021","journal-title":"Prog. Mater. Sci."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"499","DOI":"10.1007\/s11003-021-00456-y","article-title":"Structure and Physicomechanical Properties of the Fe3Al Intermetallic Compound Obtained by Impact Hot Compaction","volume":"56","author":"Tolochyn","year":"2021","journal-title":"Mater. Sci."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"810","DOI":"10.1007\/s11015-020-01058-w","article-title":"Mechanisms for Forming Iron-Containing Intermetallics Prepared by Aluminothermy and the Effect of Special Treatment Methods on their Properties","volume":"64","author":"Komarov","year":"2020","journal-title":"Metallurgist"},{"key":"ref_24","doi-asserted-by":"crossref","unstructured":"Vodi\u010dkov\u00e1, V., \u0160vec, M., Hanus, P., Nov\u00e1k, P., Z\u00e1d\u011bra, A., Keller, V., and Prokop\u010dakov\u00e1, P.P. (2020). The Effect of Simultaneous Si and Ti\/Mo Alloying on High-Temperature Strength of Fe3Al-Based Iron Aluminides. Molecules, 25.","DOI":"10.3390\/molecules25184268"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"146121","DOI":"10.1016\/j.apsusc.2020.146121","article-title":"Systematical investigation on the microstructures and tribological properties of Fe-Al laser cladding coatings","volume":"516","author":"Luo","year":"2020","journal-title":"Appl. Surf. Sci."},{"key":"ref_26","doi-asserted-by":"crossref","unstructured":"Luo, X., Cao, J., Meng, G., Yu, F., Jiang, Q., Zhang, P., and Xie, H. (2020). Double Glow Plasma Surface Metallurgy Technology Fabricated Fe-Al-Cr Coatings with Excellent Corrosion Resistance. Coatings, 10.","DOI":"10.3390\/coatings10060575"},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"e178","DOI":"10.3989\/revmetalm.178","article-title":"Synthesis and structural characterization of Fe based Ti+Ni3Al+Al2O3 reinforcement composite produced by mechanical alloying","volume":"56","author":"Teker","year":"2020","journal-title":"Rev. Metal."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"109544","DOI":"10.1016\/j.vacuum.2020.109544","article-title":"Microstructure and mechanical behavior of in situ TiC reinforced Fe3Al (Fe-23Al-3Cr) matrix composites by mechanical alloying and vacuum hot-pressing sintering technology","volume":"180","author":"Zhang","year":"2020","journal-title":"Vacuum"},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"125502","DOI":"10.1016\/j.surfcoat.2020.125502","article-title":"Improving wear resistance of metal matrix composites using reinforcing particles in two length-scales: Fe3Al\/TiC composites","volume":"386","author":"Ghazanfari","year":"2020","journal-title":"Surf. Coat. Technol."},{"key":"ref_30","first-page":"456","article-title":"Characterization of Al2O3 in Fe3Al-30 vol.% Al2O3 Nanocomposite Powder Synthesized by Mechanochemical Process","volume":"10","author":"Khodaei","year":"2020","journal-title":"J. Nanostruct."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"200","DOI":"10.1134\/S1063783420010059","article-title":"Structural Phase Transformations during a Solid-State Reaction in a Bilayer Al\/Fe Thin-Film Nanosystem","volume":"62","author":"Altunin","year":"2020","journal-title":"Phys. Solid State"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"150","DOI":"10.1007\/s11106-020-00150-9","article-title":"Influence of Sintering Temperature on the Structure and Properties of Powder Iron Aluminide Fe3Al","volume":"59","author":"Tolochyn","year":"2020","journal-title":"Powder Metall. Met. Ceram."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"139369","DOI":"10.1016\/j.msea.2020.139369","article-title":"Electron beam based additive manufacturing of Fe3Al based iron aluminides\u2014Processing window, microstructure and properties","volume":"785","author":"Adler","year":"2020","journal-title":"Mater. Sci. Eng. A Struct. Mater. Prop. Microstruct. Process."},{"key":"ref_34","doi-asserted-by":"crossref","unstructured":"Michalcova, A., Ozkan, M., Mikula, P., Marek, I., Knaislova, A., Kopecek, J., and Vojtech, D. (2020). The Influence of Powder Milling on Properties of SPS Compacted FeAl. Molecules, 25.","DOI":"10.3390\/molecules25092263"},{"key":"ref_35","doi-asserted-by":"crossref","unstructured":"Peska, M., Karczewski, K., Rzeszotarska, M., and Polanski, M. (2020). Direct Synthesis of Fe-Al Alloys from Elemental Powders Using Laser Engineered Net Shaping. Materials, 13.","DOI":"10.3390\/ma13030531"},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"15608","DOI":"10.1007\/s10854-020-04124-w","article-title":"Long-range-ordered Fe3Al with excellent electromagnetic wave absorption","volume":"31","author":"Luo","year":"2020","journal-title":"J. Mater. Sci. Mater. Electron."},{"key":"ref_37","doi-asserted-by":"crossref","unstructured":"Ismail, A., Bahanan, W., Bin Hussain, P., Saat, A.M., and Shaik, N.B. (2020). Diffusion Bonding of Al-Fe Enhanced by Gallium. Processes, 8.","DOI":"10.3390\/pr8070824"},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"5981","DOI":"10.1103\/PhysRevB.58.5981","article-title":"Transition-metal aluminide formation: Ti, V, Fe, and Ni aluminides","volume":"58","author":"Watson","year":"1998","journal-title":"Phys. Rev. B"},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"573","DOI":"10.1016\/S0364-5916(02)80009-8","article-title":"Ab-initio calculations of the formation energies of BCC-based superlattices in the Fe-Al system","volume":"26","author":"Petrilli","year":"2002","journal-title":"Calphad"},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"345","DOI":"10.1016\/j.intermet.2007.09.011","article-title":"First principle calculations of the kappa-Fe3AlC perovskite and iron-aluminium intermetallics","volume":"16","author":"Connetable","year":"2008","journal-title":"Intermetallics"},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"750","DOI":"10.1002\/pssb.200743301","article-title":"Atomistic study of magnetism effect on structural stability in Fe3Al and Fe3AlX (X = H, B, C, N, O) alloys","volume":"245","author":"Kellou","year":"2008","journal-title":"Phys. Status Solidi B Basic Solid State Phys."},{"key":"ref_42","doi-asserted-by":"crossref","unstructured":"\u0160est\u00e1k, P., Fri\u00e1k, M., Holec, D., V\u0161iansk\u00e1, M., and \u0160ob, M. (2018). Strength and brittleness of interfaces in Fe-Al superalloy nanocomposites under multiaxial loading: An ab initio and atomistic study. Nanomaterials, 8.","DOI":"10.3390\/nano8110873"},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"165116","DOI":"10.1103\/PhysRevB.69.165116","article-title":"Electronic correlations, magnetism, and structure of Fe-Al subsystems: An LDA+U study","volume":"69","author":"Lechermann","year":"2004","journal-title":"Phys. Rev. B"},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"3394","DOI":"10.1016\/j.corsci.2010.06.019","article-title":"High temperature oxidation of Fe-Al and Fe-Cr-Al alloys: The role of Cr as a chemically active element","volume":"52","author":"Airiskallio","year":"2010","journal-title":"Corros. Sci."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"132104","DOI":"10.1103\/PhysRevB.65.132104","article-title":"Density-functional study of Fe3Al: LSDA versus GGA","volume":"65","author":"Lechermann","year":"2002","journal-title":"Phys. Rev. B"},{"key":"ref_46","doi-asserted-by":"crossref","unstructured":"Fri\u00e1k, M., Sl\u00e1vik, A., Mih\u00e1likov\u00e1, I., Holec, D., V\u0161iansk\u00e1, M., \u0160ob, M., Palm, M., and Neugebauer, J. (2018). Origin of the low magnetic moment in Fe2AlTi: An Ab initio study. Materials, 11.","DOI":"10.3390\/ma11091732"},{"key":"ref_47","doi-asserted-by":"crossref","unstructured":"Ju, J., Kang, M., Zhou, Y., Yang, C., Wang, K., Li, J., Wang, R., Fu, H., and Wang, J. (2020). First-principles investigations of the stability, electronic structures, mechanical properties and thermodynamic properties of FexAlyCz compounds in Fe-Cr-B-Al-C alloy. J. Phys. Chem. Solids, 143.","DOI":"10.1016\/j.jpcs.2020.109366"},{"key":"ref_48","doi-asserted-by":"crossref","unstructured":"Mih\u00e1likov\u00e1, I., Fri\u00e1k, M., Jir\u00e1skov\u00e1, Y., Holec, D., Koutn\u00e1, N., and \u0160ob, M. (2018). Impact of Nano-Scale Distribution of Atoms on Electronic and Magnetic Properties of Phases in Fe-Al Nanocomposites: An Ab Initio Study. Nanomaterials, 8.","DOI":"10.3390\/nano8121059"},{"key":"ref_49","doi-asserted-by":"crossref","unstructured":"Fri\u00e1k, M., Holec, D., and \u0160ob, M. (2018). Quantum-Mechanical Study of Nanocomposites with Low and Ultra-Low Interface Energies. Nanomaterials, 8.","DOI":"10.3390\/nano8121057"},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"6824","DOI":"10.1103\/PhysRevB.59.6824","article-title":"Onset of magnetism in B2 transition-metal aluminides","volume":"59","author":"Kulikov","year":"1999","journal-title":"Phys. Rev. B"},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"1310","DOI":"10.1016\/j.intermet.2010.02.025","article-title":"Combined ab initio and experimental study of structural and elastic properties of Fe3Al-based ternaries","volume":"18","author":"Deges","year":"2010","journal-title":"Intermetallics"},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"1316","DOI":"10.1016\/j.intermet.2010.03.014","article-title":"Ab initio study of the anomalous volume-composition dependence in Fe-Al alloys","volume":"18","author":"Neugebauer","year":"2010","journal-title":"Intermetallics"},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"20","DOI":"10.1016\/S0925-8388(02)00177-9","article-title":"Intermetallic phases with D0(3)-structure: A statistical-thermodynamic model","volume":"338","author":"Ipser","year":"2002","journal-title":"J. Alloy. Compd."},{"key":"ref_54","doi-asserted-by":"crossref","unstructured":"Fri\u00e1k, M., V\u0161iansk\u00e1, M., and \u0160ob, M. (2019). A Quantum\u2013Mechanical Study of Clean and Cr\u2014Segregated Antiphase Boundaries in Fe3Al. Materials, 12.","DOI":"10.3390\/ma12233954"},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"1159","DOI":"10.1002\/pssb.200440010","article-title":"Thermodynamic properties from ab-initio calculations: New theoretical developments, and applications to various materials systems","volume":"242","author":"Drautz","year":"2005","journal-title":"Phys. Status Solidi B Basic Solid State Phys."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1016\/j.actamat.2015.09.016","article-title":"High-throughput computational search for strengthening precipitates in alloys","volume":"102","author":"Kirklin","year":"2016","journal-title":"Acta Mater."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"9705","DOI":"10.1103\/PhysRevB.58.9705","article-title":"First-principles calculation of vibrational entropy for Fe-Al compounds","volume":"58","author":"Liu","year":"1998","journal-title":"Phys. Rev. B"},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"2659","DOI":"10.1016\/j.physb.2011.12.122","article-title":"Characterization of quenched-in vacancies in Fe-Al alloys","volume":"407","author":"Anwand","year":"2012","journal-title":"Phys. B Condens. Matter"},{"key":"ref_59","doi-asserted-by":"crossref","unstructured":"Mih\u00e1likov\u00e1, I., Fri\u00e1k, M., Koutn\u00e1, N., Holec, D., and \u0160ob, M. (2019). An Ab Initio Study of Vacancies in Disordered Magnetic Systems: A Case Study of Fe-Rich Fe-Al Phases. Materials, 12.","DOI":"10.3390\/ma12091430"},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"174101","DOI":"10.1103\/PhysRevB.81.174101","article-title":"Aluminum and vacancies in \u03b1-iron: Dissolution, diffusion, and clustering","volume":"81","author":"Amara","year":"2010","journal-title":"Phys. Rev. B"},{"key":"ref_61","doi-asserted-by":"crossref","unstructured":"Fri\u00e1k, M., \u010cern\u00fd, M., V\u0161iansk\u00e1, M., and \u0160ob, M. (2020). Impact of Antiphase Boundaries on Structural, Magnetic and Vibrational Properties of Fe3Al. Materials, 13.","DOI":"10.3390\/ma13214884"},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"105875","DOI":"10.1016\/j.optlastec.2019.105875","article-title":"First principle calculations and mechanical properties of the intermetallic compounds in a laser welded steel\/aluminum joint","volume":"122","author":"Li","year":"2020","journal-title":"Opt. Laser Technol."},{"key":"ref_63","doi-asserted-by":"crossref","unstructured":"Fri\u00e1k, M., \u010cern\u00fd, M., and \u0160ob, M. (2021). The impact of vibrational entropy on the segregation of Cu to antiphase boundaries in Fe3Al. Magnetochemistry, 7, submitted for publication.","DOI":"10.3390\/magnetochemistry7080108"},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"875","DOI":"10.1016\/0036-9748(89)90263-9","article-title":"An environmental-effect as the major cause for room-temperature embrittlement in FeAl","volume":"23","author":"Liu","year":"1989","journal-title":"Scr. Metall. Mater."},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"2147","DOI":"10.1016\/0956-716X(91)90290-H","article-title":"Effects of alloy composition on environmental embrittlement of B2 ordered iron aluminides","volume":"25","author":"Lynch","year":"1991","journal-title":"Scr. Metall. Mater."},{"key":"ref_66","doi-asserted-by":"crossref","first-page":"583","DOI":"10.1016\/0956-716X(94)90433-2","article-title":"Hydrogen induced cracking in Fe3Al + Cr","volume":"30","author":"Lin","year":"1994","journal-title":"Scr. Metall. Mater."},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"833","DOI":"10.1016\/S1359-6462(97)00534-4","article-title":"Evaluation of Hydrogen Embrittlement Characteristics of Fe3Al Intermetallic Compounds","volume":"38","author":"Tu","year":"1998","journal-title":"Scr. Mater."},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"385","DOI":"10.1016\/0956-716X(90)90275-L","article-title":"Environmental-effects on room-temperature ductility and fracture in Fe3Al","volume":"24","author":"Liu","year":"1990","journal-title":"Scr. Metall. Mater"},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"945","DOI":"10.1016\/0956-716X(94)90420-0","article-title":"Environmental embrittlement of single-crystal and thermomechanically processed B2-ordered iron aluminides","volume":"30","author":"Lynch","year":"1994","journal-title":"Scr. Metall. Mater."},{"key":"ref_70","doi-asserted-by":"crossref","first-page":"506","DOI":"10.1016\/S0925-8388(01)01630-9","article-title":"Hydrogen in iron aluminides","volume":"330\u2013332","author":"Balasubramaniam","year":"2002","journal-title":"J. Alloy. Compd."},{"key":"ref_71","doi-asserted-by":"crossref","first-page":"362","DOI":"10.1016\/S0921-5093(97)00604-7","article-title":"The influence of composition on the environmental embrittlement of Fe3Al alloys","volume":"239\u2013240","author":"Alven","year":"1997","journal-title":"Mater. Sci. Eng. A"},{"key":"ref_72","doi-asserted-by":"crossref","first-page":"2016","DOI":"10.1016\/j.mspro.2014.06.325","article-title":"An Overview of the Hydrogen Embrittlement of Iron Aluminides","volume":"3","author":"Zamanzade","year":"2014","journal-title":"Procedia Mater. Sci."},{"key":"ref_73","doi-asserted-by":"crossref","first-page":"210","DOI":"10.1016\/j.actamat.2014.01.042","article-title":"Cr effect on hydrogen embrittlement of Fe3Al-based iron aluminide intermetallics: Surface or bulk effect","volume":"69","author":"Zamanzade","year":"2014","journal-title":"Acta Mater."},{"key":"ref_74","doi-asserted-by":"crossref","first-page":"816","DOI":"10.1016\/j.jmmm.2015.11.015","article-title":"The elastic, electronic and magnetism structure of the MAl and M3Al (M = Fe and Ni) alloy with and without hydrogen atoms","volume":"401","author":"Mubarak","year":"2016","journal-title":"J. Magn. Magn. Mater."},{"key":"ref_75","doi-asserted-by":"crossref","first-page":"1293","DOI":"10.1016\/j.intermet.2010.02.013","article-title":"Structural and thermal properties of Fe3Al, Fe3AlC and hypothetical Fe3AlX (X = H, B, N, O) compounds: Ab initio and quasi-harmonic Debye modelling","volume":"18","author":"Kellou","year":"2010","journal-title":"Intermetallics"},{"key":"ref_76","doi-asserted-by":"crossref","first-page":"4193","DOI":"10.1023\/B:JMSC.0000033399.47370.4f","article-title":"Fe3Al-Fe3AlC intermetallics for high temperature applications: An assessment","volume":"39","author":"Rao","year":"2004","journal-title":"J. Mater. Sci."},{"key":"ref_77","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1016\/j.intermet.2006.02.002","article-title":"Effect of composition on hydrogen permeation in Fe\u2013Al alloys","volume":"15","author":"Prakash","year":"2007","journal-title":"Intermetallics"},{"key":"ref_78","doi-asserted-by":"crossref","first-page":"106551","DOI":"10.1016\/j.engfracmech.2019.106551","article-title":"In-situ microscale examination of hydrogen effect on fracture toughness: A case study on B2 and D03 ordered iron aluminides intermetallic alloys","volume":"217","author":"Deng","year":"2019","journal-title":"Eng. Fract. Mech."},{"key":"ref_79","doi-asserted-by":"crossref","first-page":"1385","DOI":"10.1016\/j.intermet.2010.01.001","article-title":"Examination of hydrogen embrittlement in FeAl by means of in situ electrochemical micropillar compression and nanoindentation techniques","volume":"18","author":"Barnoush","year":"2010","journal-title":"Intermetallics"},{"key":"ref_80","doi-asserted-by":"crossref","first-page":"558","DOI":"10.1103\/PhysRevB.47.558","article-title":"Ab initio molecular dynamics for liquid metals","volume":"47","author":"Kresse","year":"1993","journal-title":"Phys. Rev. B"},{"key":"ref_81","doi-asserted-by":"crossref","first-page":"11169","DOI":"10.1103\/PhysRevB.54.11169","article-title":"Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set","volume":"54","author":"Kresse","year":"1996","journal-title":"Phys. Rev. B"},{"key":"ref_82","doi-asserted-by":"crossref","first-page":"B864","DOI":"10.1103\/PhysRev.136.B864","article-title":"Inhomogeneous electron gas","volume":"136","author":"Hohenberg","year":"1964","journal-title":"Phys. Rev. B"},{"key":"ref_83","doi-asserted-by":"crossref","first-page":"A1133","DOI":"10.1103\/PhysRev.140.A1133","article-title":"Self-consistent equations including exchange and correlation effects","volume":"140","author":"Kohn","year":"1965","journal-title":"Phys. Rev. A"},{"key":"ref_84","doi-asserted-by":"crossref","first-page":"13244","DOI":"10.1103\/PhysRevB.45.13244","article-title":"Accurate and simple analytic representation of the electron-gas correlation energy","volume":"45","author":"Perdew","year":"1992","journal-title":"Phys. Rev. B"},{"key":"ref_85","doi-asserted-by":"crossref","first-page":"1200","DOI":"10.1139\/p80-159","article-title":"Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis","volume":"58","author":"Vosko","year":"1980","journal-title":"Can. J. Phys."},{"key":"ref_86","doi-asserted-by":"crossref","first-page":"1758","DOI":"10.1103\/PhysRevB.59.1758","article-title":"From ultrasoft pseudopotentials to the projector augmented-wave method","volume":"59","author":"Kresse","year":"1999","journal-title":"Phys. Rev. B"},{"key":"ref_87","unstructured":"V\u0161iansk\u00e1, M., Fri\u00e1k, M., and \u0160ob, M. An ab initio study of Fe3Al: A critical review of generalized gradient approximation, (to be published)."},{"key":"ref_88","doi-asserted-by":"crossref","first-page":"3616","DOI":"10.1103\/PhysRevB.40.3616","article-title":"High-precision sampling for Brillouin-zone integration in metals","volume":"40","author":"Methfessel","year":"1989","journal-title":"Phys. Rev. B"},{"key":"ref_89","doi-asserted-by":"crossref","first-page":"559","DOI":"10.1007\/BF02706731","article-title":"On critical hydrogen concentration for hydrogen embrittlement of Fe3Al","volume":"24","author":"Priyadarshi","year":"2001","journal-title":"Bull. Mater. Sci."},{"key":"ref_90","doi-asserted-by":"crossref","first-page":"035007","DOI":"10.1088\/1361-651X\/ab0293","article-title":"Atomistic approaches to cleavage of interfaces","volume":"27","year":"2019","journal-title":"Modell. Simul. Mater. Sci. Eng."},{"key":"ref_91","doi-asserted-by":"crossref","first-page":"4698","DOI":"10.1103\/PhysRevB.62.4698","article-title":"Equilibrium and adhesion of Nb\/sapphire: The effect of oxygen partial pressure","volume":"62","author":"Batyrev","year":"2000","journal-title":"Phys. Rev. B Condens. Matter Mater. Phys."},{"key":"ref_92","doi-asserted-by":"crossref","first-page":"033722","DOI":"10.1063\/1.3277013","article-title":"Adhesion at diamond\/metal interfaces: A density functional theory study","volume":"107","author":"Guo","year":"2010","journal-title":"J. Appl. Phys."},{"key":"ref_93","doi-asserted-by":"crossref","first-page":"184108","DOI":"10.1103\/PhysRevB.81.184108","article-title":"Ab initio tensile tests of Al bulk crystals and grain boundaries: Universality of mechanical behavior","volume":"81","author":"Janisch","year":"2010","journal-title":"Phys. Rev. B"},{"key":"ref_94","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1016\/j.actamat.2017.12.023","article-title":"Segregation of Mg, Cu and their effects on the strength of Al \u03a35 (210)[001] symmetrical tilt grain boundary","volume":"145","author":"Zhao","year":"2018","journal-title":"Acta Mater."},{"key":"ref_95","doi-asserted-by":"crossref","first-page":"174101","DOI":"10.1103\/PhysRevB.75.174101","article-title":"Weakening of an aluminum grain boundary induced by sulfur segregation: A first-principles computational tensile test","volume":"75","author":"Zhang","year":"2007","journal-title":"Phys. Rev. B"},{"key":"ref_96","doi-asserted-by":"crossref","first-page":"456225","DOI":"10.1088\/0953-8984\/19\/45\/456225","article-title":"First-principles computational tensile test on a Na-segregated Al grain boundary with an Si additive and an intergranular embrittlement suppression mechanism","volume":"19","author":"Zhang","year":"2007","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_97","doi-asserted-by":"crossref","first-page":"345002","DOI":"10.1088\/0953-8984\/27\/34\/345002","article-title":"Size effects and strain localization in atomic-scale cleavage modeling","volume":"27","author":"Elsner","year":"2015","journal-title":"J. Phys. Condens. Matter"},{"key":"ref_98","doi-asserted-by":"crossref","first-page":"462","DOI":"10.1016\/j.msea.2014.06.071","article-title":"Hydrogen embrittlement of a carbon segregated \u03a35(310)[001] symmetrical tilt grain boundary in \u03b1-Fe","volume":"612","author":"Tahir","year":"2014","journal-title":"Mater. Sci. Eng. A"},{"key":"ref_99","doi-asserted-by":"crossref","first-page":"109481","DOI":"10.1016\/j.commatsci.2019.109481","article-title":"Ab-initio study of atomic structure and mechanical behaviour of Al\/Fe intermetallic interfaces","volume":"174","author":"Khalid","year":"2020","journal-title":"Comput. Mater. Sci."},{"key":"ref_100","doi-asserted-by":"crossref","first-page":"218","DOI":"10.1016\/j.msea.2016.05.083","article-title":"Ab initio tensile tests of grain boundaries in the fcc crystals of Ni and Co with segregated sp-impurities","volume":"669","year":"2016","journal-title":"Mater. Sci. Eng. A"},{"key":"ref_101","doi-asserted-by":"crossref","first-page":"104114","DOI":"10.1103\/PhysRevB.78.104114","article-title":"Cleavage fracture of a crystal: Density functional theory calculations based on a model which includes structural relaxations","volume":"78","author":"Lazar","year":"2008","journal-title":"Phys. Rev. B"},{"key":"ref_102","doi-asserted-by":"crossref","first-page":"6208","DOI":"10.1103\/PhysRevB.62.6208","article-title":"Effect of Mo and Pd on the grain-boundary cohesion of Fe","volume":"62","author":"Geng","year":"2000","journal-title":"Phys. Rev. B"},{"key":"ref_103","doi-asserted-by":"crossref","first-page":"719","DOI":"10.1557\/JMR.1991.0719","article-title":"First principles investigation of hydrogen embrittlement in FeAl","volume":"6","author":"Fu","year":"1991","journal-title":"J. Mater. Res."},{"key":"ref_104","doi-asserted-by":"crossref","first-page":"064102","DOI":"10.1103\/PhysRevB.70.064102","article-title":"Diffusion of interstitial hydrogen into and through bcc Fe from first principles","volume":"70","author":"Jiang","year":"2004","journal-title":"Phys. Rev. B"},{"key":"ref_105","doi-asserted-by":"crossref","first-page":"638","DOI":"10.1016\/j.actamat.2009.09.042","article-title":"First-principles assessment of hydrogen absorption into FeAl and Fe3Si: Towards prevention of steel embrittlement","volume":"58","author":"Johnson","year":"2010","journal-title":"Acta Mater."}],"container-title":["Materials"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1996-1944\/14\/15\/4155\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T06:35:12Z","timestamp":1760164512000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1996-1944\/14\/15\/4155"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,7,26]]},"references-count":105,"journal-issue":{"issue":"15","published-online":{"date-parts":[[2021,8]]}},"alternative-id":["ma14154155"],"URL":"https:\/\/doi.org\/10.3390\/ma14154155","relation":{},"ISSN":["1996-1944"],"issn-type":[{"value":"1996-1944","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,7,26]]}}}