{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,21]],"date-time":"2026-10-21T07:39:41Z","timestamp":1792568381898,"version":"4.5.0"},"reference-count":34,"publisher":"Springer Science and Business Media LLC","issue":"11","license":[{"start":{"date-parts":[[2026,10,21]],"date-time":"2026-10-21T00:00:00Z","timestamp":1792540800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,10,21]],"date-time":"2026-10-21T00:00:00Z","timestamp":1792540800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2026,11]]},"DOI":"10.1007\/s00894-026-07007-9","type":"journal-article","created":{"date-parts":[[2026,10,21]],"date-time":"2026-10-21T06:52:23Z","timestamp":1792565543000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Grain size-dependent nano-cutting behavior of polycrystalline \u03b1-Fe: insights from molecular dynamics simulations"],"prefix":"10.1007","volume":"32","author":[{"given":"Zhenhua","family":"Jiao","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jiaxun","family":"Wang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bin","family":"Luo","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jun","family":"Miao","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Song","family":"Yuan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,10,21]]},"reference":[{"key":"7007_CR1","doi-asserted-by":"publisher","DOI":"10.1016\/j.surfin.2024.105088","volume":"54","author":"Y Huo","year":"2024","unstructured":"Huo Y, Niu Y, Sun Z, Li Y, Niu J (2024) Surface\/subsurface damage mechanisms and inhibition strategies in machining of hard and brittle materials: a systematic review. Surf Interfaces 54:105088. https:\/\/doi.org\/10.1016\/j.surfin.2024.105088","journal-title":"Surf Interfaces"},{"key":"7007_CR2","doi-asserted-by":"publisher","DOI":"10.1016\/j.wear.2020.203336","volume":"454","author":"O Haiko","year":"2020","unstructured":"Haiko O, Javaheri V, Valtonen K, Kaijalainen A, Hannula J, K\u00f6mi J (2020) Effect of prior austenite grain size on the abrasive wear resistance of ultra-high strength martensitic steels. Wear 454:203336. https:\/\/doi.org\/10.1016\/j.wear.2020.203336","journal-title":"Wear"},{"key":"7007_CR3","doi-asserted-by":"publisher","first-page":"706","DOI":"10.1038\/s41578-020-0212-2","volume":"5","author":"X Li","year":"2020","unstructured":"Li X, Lu L, Li J, Zhang X, Gao H (2020) Mechanical properties and deformation mechanisms of gradient nanostructured metals and alloys. Nat Rev Mater 5:706\u2013723. https:\/\/doi.org\/10.1038\/s41578-020-0212-2","journal-title":"Nat Rev Mater"},{"key":"7007_CR4","doi-asserted-by":"publisher","first-page":"260","DOI":"10.3901\/JME.2022.11.260","volume":"58","author":"S Yin","year":"2022","unstructured":"Yin S, Bao Y, Pan Y, Dong Z, Jin S, Kang R (2022) Development of ultrasonic elliptical vibration cutting device with multi-stage amplification function. J Mech Eng 58:260\u2013268. https:\/\/doi.org\/10.3901\/JME.2022.11.260","journal-title":"J Mech Eng"},{"key":"7007_CR5","doi-asserted-by":"publisher","first-page":"402","DOI":"10.1016\/j.cja.2022.08.015","volume":"36","author":"Z Jiao","year":"2023","unstructured":"Jiao Z, Kang R, Du D, Guo J (2023) Elliptical vibration cutting of large-size thin-walled curved surface parts of pure iron by using diamond tool with active cutting edge shift. Chin J Aeronaut 36:402\u2013419. https:\/\/doi.org\/10.1016\/j.cja.2022.08.015","journal-title":"Chin J Aeronaut"},{"key":"7007_CR6","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijmecsci.2025.110906","volume":"307","author":"J Chen","year":"2025","unstructured":"Chen J, Liu C, Yin T, Sun L, Liu H, Zhang B, To S (2025) Surface\/subsurface generation and microstructure evolution of iron in ultra-high-speed machining. Int J Mech Sci 307:110906. https:\/\/doi.org\/10.1016\/j.ijmecsci.2025.110906","journal-title":"Int J Mech Sci"},{"key":"7007_CR7","doi-asserted-by":"publisher","first-page":"598","DOI":"10.1016\/j.carbon.2019.06.043","volume":"152","author":"YJ Lee","year":"2019","unstructured":"Lee YJ, Hao L, L\u00fcder J, Chaudhari A, Wang S, Manzhos S, Wang H (2019) Micromachining of ferrous metal with an ion implanted diamond cutting tool. Carbon 152:598\u2013608. https:\/\/doi.org\/10.1016\/j.carbon.2019.06.043","journal-title":"Carbon"},{"key":"7007_CR8","doi-asserted-by":"publisher","first-page":"117","DOI":"10.1016\/S0007-8506(07)61165-2","volume":"41","author":"S Shimada","year":"1992","unstructured":"Shimada S, Ikawa N (1992) Molecular dynamics analysis as compared with experimental results of micromachining. CIRP Ann Manuf Technol 41:117\u2013120. https:\/\/doi.org\/10.1016\/S0007-8506(07)61165-2","journal-title":"CIRP Ann Manuf Technol"},{"key":"7007_CR9","doi-asserted-by":"publisher","first-page":"6","DOI":"10.1177\/2516598418765359","volume":"1","author":"S Goel","year":"2018","unstructured":"Goel S, Martinez FD, Chavoshi SZ, Khatri N, Giusca C (2018) Molecular dynamics simulation of the elliptical vibration-assisted machining (EVAM) of pure iron. J Micromanuf 1:6\u201319. https:\/\/doi.org\/10.1177\/2516598418765359","journal-title":"J Micromanuf"},{"key":"7007_CR10","doi-asserted-by":"publisher","first-page":"358","DOI":"10.1016\/j.commatsci.2008.10.007","volume":"45","author":"R Narulkar","year":"2009","unstructured":"Narulkar R, Bukkapatnam S, Raff LM, Komanduri R (2009) Graphitization as a precursor to wear of diamond in machining pure iron: a molecular dynamics investigation. Comput Mater Sci 45:358\u2013366. https:\/\/doi.org\/10.1016\/j.commatsci.2008.10.007","journal-title":"Comput Mater Sci"},{"key":"7007_CR11","doi-asserted-by":"publisher","first-page":"286","DOI":"10.1016\/j.commatsci.2017.11.013","volume":"143","author":"I Alabd Alhafez","year":"2018","unstructured":"Alabd Alhafez I, Urbassek HM (2018) Orientation dependence in nanocutting of Fe single crystals: a molecular-dynamics study. Comput Mater Sci 143:286\u2013294. https:\/\/doi.org\/10.1016\/j.commatsci.2017.11.013","journal-title":"Comput Mater Sci"},{"key":"7007_CR12","doi-asserted-by":"publisher","DOI":"10.1016\/j.mtcomm.2024.109827","volume":"40","author":"H Li","year":"2024","unstructured":"Li H, Tang J, Zhou W, Huang W (2024) Atomistic investigation of deformation mechanism of primary shear zone during ultrasonic vibration-assisted cutting of polycrystalline iron. Mater Today Commun 40:109827. https:\/\/doi.org\/10.1016\/j.mtcomm.2024.109827","journal-title":"Mater Today Commun"},{"key":"7007_CR13","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2023.158440","volume":"640","author":"W Huang","year":"2023","unstructured":"Huang W, Tang J, Zhou W, Wen J, Yi M (2023) Molecular dynamics simulations of ultrasonic vibration-assisted grinding of polycrystalline iron: nanoscale plastic deformation mechanism and microstructural evolution. Appl Surf Sci 640:158440. https:\/\/doi.org\/10.1016\/j.apsusc.2023.158440","journal-title":"Appl Surf Sci"},{"key":"7007_CR14","doi-asserted-by":"publisher","first-page":"118","DOI":"10.1016\/j.jmapro.2024.03.071","volume":"119","author":"Z Ren","year":"2024","unstructured":"Ren Z, Feng R, Cao H, Zhou B, Li H, Lei C (2024) Wear mechanism of diamond-cutting tool in nano-cutting polycrystalline \u03b3-TiAl alloy based on molecular dynamics simulation. J Manuf Process 119:118\u2013129. https:\/\/doi.org\/10.1016\/j.jmapro.2024.03.071","journal-title":"J Manuf Process"},{"key":"7007_CR15","doi-asserted-by":"publisher","first-page":"169","DOI":"10.1016\/j.jmapro.2023.07.047","volume":"102","author":"H Cao","year":"2023","unstructured":"Cao H, Guo Z, Feng R, Li H, Fu R, Zhou Y, Liu J (2023) Numerical simulation of nano-cutting behaviors for polycrystalline \u03b3-TiAl alloy: the effect of grain sizes. J Manuf Process 102:169\u2013181. https:\/\/doi.org\/10.1016\/j.jmapro.2023.07.047","journal-title":"J Manuf Process"},{"key":"7007_CR16","doi-asserted-by":"publisher","first-page":"714","DOI":"10.1016\/j.jmapro.2023.05.111","volume":"101","author":"J Ren","year":"2023","unstructured":"Ren J, Lai M, Fang F (2023) Surface morphology of polycrystalline cerium-lanthanum alloy in nanometric cutting. J Manuf Process 101:714\u2013720. https:\/\/doi.org\/10.1016\/j.jmapro.2023.05.111","journal-title":"J Manuf Process"},{"key":"7007_CR17","doi-asserted-by":"publisher","first-page":"123","DOI":"10.1016\/j.precisioneng.2023.11.013","volume":"86","author":"X Zhou","year":"2024","unstructured":"Zhou X, Yu T, Wang G, Guo R, Liu Q, Sun Y, Liu H, Chen M (2024) Comprehensive study of material removal mechanism of polycrystalline copper during ultra-precision cutting using molecular dynamics. Precis Eng 86:123\u2013139. https:\/\/doi.org\/10.1016\/j.precisioneng.2023.11.013","journal-title":"Precis Eng"},{"key":"7007_CR18","doi-asserted-by":"publisher","first-page":"418","DOI":"10.1016\/j.commatsci.2016.10.001","volume":"126","author":"D Liu","year":"2017","unstructured":"Liu D, Wang G, Yu J, Rong YK (2017) Molecular dynamics simulation on formation mechanism of grain boundary steps in micro-cutting of polycrystalline copper. Comput Mater Sci 126:418\u2013425. https:\/\/doi.org\/10.1016\/j.commatsci.2016.10.001","journal-title":"Comput Mater Sci"},{"key":"7007_CR19","doi-asserted-by":"publisher","first-page":"212","DOI":"10.1016\/j.cpc.2015.07.012","volume":"197","author":"P Hirel","year":"2015","unstructured":"Hirel P (2015) Atomsk: a tool for manipulating and converting atomic data files. Comput Phys Commun 197:212\u2013219. https:\/\/doi.org\/10.1016\/j.cpc.2015.07.012","journal-title":"Comput Phys Commun"},{"key":"7007_CR20","doi-asserted-by":"publisher","first-page":"511","DOI":"10.1063\/1.447334","volume":"81","author":"S Nos\u00e9","year":"1984","unstructured":"Nos\u00e9 S (1984) A unified formulation of the constant temperature molecular dynamics methods. J Chem Phys 81:511\u2013519. https:\/\/doi.org\/10.1063\/1.447334","journal-title":"J Chem Phys"},{"key":"7007_CR21","doi-asserted-by":"publisher","first-page":"1695","DOI":"10.1103\/PhysRevA.31.1695","volume":"31","author":"WG Hoover","year":"1985","unstructured":"Hoover WG (1985) Canonical dynamics: equilibrium phase-space distributions. Phys Rev A 31:1695\u20131697. https:\/\/doi.org\/10.1103\/PhysRevA.31.1695","journal-title":"Phys Rev A"},{"key":"7007_CR22","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2021.108171","volume":"271","author":"AP Thompson","year":"2022","unstructured":"Thompson AP, Aktulga HM, Berger R, Trott CR (2022) LAMMPS\u2014a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comput Phys Commun 271:108171. https:\/\/doi.org\/10.1016\/j.cpc.2021.108171","journal-title":"Comput Phys Commun"},{"key":"7007_CR23","doi-asserted-by":"publisher","DOI":"10.1088\/0965-0393\/18\/1\/015012","volume":"18","author":"A Stukowski","year":"2010","unstructured":"Stukowski A (2010) Visualization and analysis of atomistic simulation data with OVITO\u2014the open visualization tool. Model Simul Mater Sci Eng 18:015012. https:\/\/doi.org\/10.1088\/0965-0393\/18\/1\/015012","journal-title":"Model Simul Mater Sci Eng"},{"key":"7007_CR24","doi-asserted-by":"publisher","DOI":"10.1016\/j.commatsci.2020.110138","volume":"188","author":"Z Ma","year":"2021","unstructured":"Ma Z, Pathegama Gamage R, Zhang C (2021) Effects of temperature and grain size on the mechanical properties of polycrystalline quartz. Comput Mater Sci 188:110138. https:\/\/doi.org\/10.1016\/j.commatsci.2020.110138","journal-title":"Comput Mater Sci"},{"key":"7007_CR25","doi-asserted-by":"publisher","first-page":"3977","DOI":"10.1080\/14786430310001613264","volume":"83","author":"MI Mendelev","year":"2003","unstructured":"Mendelev MI, Han S, Srolovitz DJ, Ackland GJ, Sun DY, Asta M (2003) Development of new interatomic potentials appropriate for crystalline and liquid iron. Philos Mag 83:3977\u20133994. https:\/\/doi.org\/10.1080\/14786430310001613264","journal-title":"Philos Mag"},{"key":"7007_CR26","doi-asserted-by":"publisher","DOI":"10.1016\/j.diamond.2026.113442","volume":"163","author":"H Wang","year":"2026","unstructured":"Wang H, Wang Y, Ma Z, Wang Z, Zhao H, Wang K (2026) Effect of coating type and thickness on mechanical properties of graphene-reinforced aluminum matrix composites: a molecular dynamics study. Diam Relat Mater 163:113442. https:\/\/doi.org\/10.1016\/j.diamond.2026.113442","journal-title":"Diam Relat Mater"},{"key":"7007_CR27","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2021.151493","volume":"573","author":"Z Shi","year":"2022","unstructured":"Shi Z, Li B, Sun Z (2022) Study on microstructure evolution of grinding surface of bcc Fe-Ni maraging steel based on molecular dynamics. Appl Surf Sci 573:151493. https:\/\/doi.org\/10.1016\/j.apsusc.2021.151493","journal-title":"Appl Surf Sci"},{"key":"7007_CR28","doi-asserted-by":"publisher","first-page":"317","DOI":"10.1002\/ctpp.201200078","volume":"53","author":"EM Apfelbaum","year":"2013","unstructured":"Apfelbaum EM (2013) The electron transport coefficients of boron and silicon plasma. Contrib Plasma Phys 53:317\u2013325. https:\/\/doi.org\/10.1002\/ctpp.201200078","journal-title":"Contrib Plasma Phys"},{"key":"7007_CR29","doi-asserted-by":"publisher","DOI":"10.1016\/j.scriptamat.2023.115540","volume":"234","author":"A Savovici","year":"2023","unstructured":"Savovici A, Soffa WA, Floro JA (2023) Direct evidence of the Shockley tetragonal L1\u2032 phase in a bulk Fe-Pd alloy. Scr Mater 234:115540. https:\/\/doi.org\/10.1016\/j.scriptamat.2023.115540","journal-title":"Scr Mater"},{"key":"7007_CR30","doi-asserted-by":"publisher","DOI":"10.1016\/j.scriptamat.2024.116522","volume":"258","author":"S Picak","year":"2025","unstructured":"Picak S (2025) The role of stair-rod dislocations on the twinning and martensitic transformation in single crystalline NiCoCr. Scr Mater 258:116522. https:\/\/doi.org\/10.1016\/j.scriptamat.2024.116522","journal-title":"Scr Mater"},{"key":"7007_CR31","doi-asserted-by":"publisher","DOI":"10.1016\/j.nimb.2025.165731","volume":"564","author":"H Xu","year":"2025","unstructured":"Xu H, Yu M, Chang H, Setyawan W, Wang X, Gao N (2025) Formation of a defect group in an FeCrNi alloy under irradiation investigated by molecular dynamics. Nucl Instrum Methods Phys Res B 564:165731. https:\/\/doi.org\/10.1016\/j.nimb.2025.165731","journal-title":"Nucl Instrum Methods Phys Res B"},{"key":"7007_CR32","doi-asserted-by":"publisher","first-page":"277","DOI":"10.1016\/j.actamat.2016.09.022","volume":"121","author":"JD Robson","year":"2016","unstructured":"Robson JD (2016) The effect of internal stresses due to precipitates on twin growth in magnesium. Acta Mater 121:277\u2013287. https:\/\/doi.org\/10.1016\/j.actamat.2016.09.022","journal-title":"Acta Mater"},{"key":"7007_CR33","doi-asserted-by":"publisher","DOI":"10.1016\/j.surfin.2022.102210","volume":"33","author":"Y Liu","year":"2022","unstructured":"Liu Y, Wang Q, Lu C, Xue T, Hu B, Zhang C (2022) Microscopic residual stress evolution at the SiC\/Al interface during nanoindentation via molecular dynamics simulation. Surf Interfaces 33:102210. https:\/\/doi.org\/10.1016\/j.surfin.2022.102210","journal-title":"Surf Interfaces"},{"key":"7007_CR34","doi-asserted-by":"publisher","DOI":"10.1016\/j.jallcom.2025.184743","volume":"1045","author":"AUH Mohsan","year":"2025","unstructured":"Mohsan AUH, Shu X, Zhang M, Zhao S (2025) Synergistic enhancement in laser manufacturing: a review of ultrasonic vibration assisted laser manufacturing (UVA-LM). J Alloys Compd 1045:184743. https:\/\/doi.org\/10.1016\/j.jallcom.2025.184743","journal-title":"J Alloys Compd"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-07007-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-026-07007-9","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-07007-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,21]],"date-time":"2026-10-21T06:52:23Z","timestamp":1792565543000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-026-07007-9"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10,21]]},"references-count":34,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2026,11]]}},"alternative-id":["7007"],"URL":"https:\/\/doi.org\/10.1007\/s00894-026-07007-9","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,10,21]]},"assertion":[{"value":"5 July 2026","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"7 October 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"21 October 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare no competing interests.","order":1,"name":"Ethics","label":"Competing interests","group":{"name":"EthicsHeading","label":"Declarations"}}],"article-number":"437"}}