{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,18]],"date-time":"2026-09-18T00:07:38Z","timestamp":1789690058723,"version":"4.0.1"},"reference-count":31,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2026,6,24]],"date-time":"2026-06-24T00:00:00Z","timestamp":1782259200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"},{"start":{"date-parts":[[2026,9,18]],"date-time":"2026-09-18T00:00:00Z","timestamp":1789689600000},"content-version":"vor","delay-in-days":86,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"}],"funder":[{"DOI":"10.13039\/100006168","name":"National Nuclear Security Administration","doi-asserted-by":"publisher","award":["DE-NA0004088"],"award-info":[{"award-number":["DE-NA0004088"]}],"id":[{"id":"10.13039\/100006168","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000774","name":"Defense Threat Reduction Agency","doi-asserted-by":"publisher","award":["HDTRA1-20-2-0001"],"award-info":[{"award-number":["HDTRA1-20-2-0001"]}],"id":[{"id":"10.13039\/100000774","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000183","name":"Army Research Office","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100000183","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Sci Rep"],"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    The impact of crystallographic orientation, select grain boundaries, and vacancies on the shock response of aluminum was investigated using molecular dynamics simulations. Shock loading in the [001], [011], and [111] directions was explored, revealing anisotropic behavior in shock speed, generated dislocation density, and melting. The Hugoniot elastic limit (HEL) in the [100], [110], and [111] directions were calculated as 18.7 GPa, 17.8 GPa, and 22.5 GPa, respectively. These results were found to be an order of magnitude larger than the uniaxial compressive yield strengths computed at high strain rate using an affine loading scheme. Metastable melting in the [011] and [111] directions occurred around a pressure of 100 GPa and roughly 1000\u00a0K below the observed metastable melting [001] direction and the equilibrium melt curve. The role of select twist and tilt grain boundaries was assessed. Differences in the wave speed profile were observed for most grain boundaries, but only for piston velocities\n                    <jats:inline-formula>\n                      <jats:tex-math>$$\\:\\le\\:$$<\/jats:tex-math>\n                    <\/jats:inline-formula>\n                    1.5\u00a0km\/s. Additionally, the presence of vacancies, both randomly distributed and clustered, led to a decrease in shock speed with a larger decrease in shock speed recorded at higher vacancy concentrations. The change in shock speed, relative to a defect free cell, exhibited a dependence on the configuration of the defects. Melting was also found to occur at lower pressures for increasing vacancy concentrations. These results highlight key trends in the role of defects and crystallographic orientation in the behavior of FCC metals, such as aluminum, under extreme loading conditions.\n                  <\/jats:p>","DOI":"10.1038\/s41598-026-58653-1","type":"journal-article","created":{"date-parts":[[2026,6,24]],"date-time":"2026-06-24T19:44:48Z","timestamp":1782330288000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Atomistic simulations of crystallographic anisotropy and defects in shock loading"],"prefix":"10.1038","volume":"16","author":[{"given":"Benjamin","family":"Helman","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Andre","family":"Archer","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Logan","family":"Nagy","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Samuel","family":"Wagers","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Douglas E.","family":"Spearot","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Adib J.","family":"Samin","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,6,24]]},"reference":[{"key":"58653_CR1","doi-asserted-by":"publisher","first-page":"118727","DOI":"10.1016\/j.actamat.2023.118727","volume":"246","author":"JCF Millett","year":"2023","unstructured":"Millett, J. C. F. et al. The mechanical and microstructural response of single crystal aluminium to one dimensional shock loading: The effects of orientation. Acta Mater. 246, 118727. https:\/\/doi.org\/10.1016\/j.actamat.2023.118727 (2023).","journal-title":"Acta Mater."},{"key":"58653_CR2","doi-asserted-by":"publisher","first-page":"125505","DOI":"10.1103\/PhysRevLett.109.125505","volume":"109","author":"MM Budzevich","year":"2012","unstructured":"Budzevich, M. M., Zhakhovsky, V. V., White, C. T. & Oleynik, I. I. Evolution of Shock-Induced Orientation-Dependent Metastable States in Crystalline Aluminum. Phys. Rev. Lett. 109, 125505. https:\/\/doi.org\/10.1103\/PhysRevLett.109.125505 (2012).","journal-title":"Phys. Rev. Lett."},{"key":"58653_CR3","doi-asserted-by":"publisher","unstructured":"Levitas, V. I. & Ravelo, R. Virtual melting as a new mechanism of stress relaxation under high str ain rate loading, Proceedings of the National Academy of Sciences 109, 13204\u201313207. (2012). https:\/\/doi.org\/10.1073\/pnas.1203285109","DOI":"10.1073\/pnas.1203285109"},{"key":"58653_CR4","doi-asserted-by":"publisher","first-page":"5745","DOI":"10.1007\/s10853-017-1879-7","volume":"53","author":"J Chen","year":"2018","unstructured":"Chen, J., Tschopp, M. A. & Dongare, A. M. Role of nanoscale Cu\/Ta interfaces on the shock compression and spall failure of nanocrystalline Cu\/Ta systems at the atomic scales. J. Mater. Sci. 53, 5745\u20135765. https:\/\/doi.org\/10.1007\/s10853-017-1879-7 (2018).","journal-title":"J. Mater. Sci."},{"key":"58653_CR5","doi-asserted-by":"publisher","first-page":"L060102","DOI":"10.1103\/PhysRevB.109.L060102","volume":"109","author":"P Renganathan","year":"2024","unstructured":"Renganathan, P. & Gupta, Y. M. Melting anisotropy in crystalline solids. Phys. Rev. B. 109, L060102. https:\/\/doi.org\/10.1103\/PhysRevB.109.L060102 (2024).","journal-title":"Phys. Rev. B"},{"key":"58653_CR6","doi-asserted-by":"publisher","first-page":"015040","DOI":"10.1063\/1.4975042","volume":"7","author":"Q Yin","year":"2017","unstructured":"Yin, Q., Wang, Z., Mishra, R. & Xia, Z. Atomic simulations of twist grain boundary structures and deformation behaviors in aluminum. AIP Adv. 7, 015040. https:\/\/doi.org\/10.1063\/1.4975042 (2017).","journal-title":"AIP Adv."},{"key":"58653_CR7","doi-asserted-by":"publisher","first-page":"109411","DOI":"10.1016\/j.commatsci.2019.109411","volume":"173","author":"X Long","year":"2020","unstructured":"Long, X., Liu, X., Zhang, W., Peng, Y. & Wang, G. Shock deformation and spallation of Cu bicrystals with (1 1 1) twist grain boundaries. Comput. Mater. Sci. 173, 109411. https:\/\/doi.org\/10.1016\/j.commatsci.2019.109411 (2020).","journal-title":"Comput. Mater. Sci."},{"key":"58653_CR8","doi-asserted-by":"publisher","first-page":"204","DOI":"10.1016\/j.matpr.2023.04.543","volume":"87","author":"S Madhavan","year":"2023","unstructured":"Madhavan, S., Mishra, V., Narayana, P. V. L. & Warrier, M. On the relationship between shock and particle velocities in single and bicrystal systems of Aluminum: A molecular dynamics study. Mater. Today Proc. 87, 204\u2013209. https:\/\/doi.org\/10.1016\/j.matpr.2023.04.543 (2023).","journal-title":"Mater. Today Proc."},{"key":"58653_CR9","doi-asserted-by":"publisher","first-page":"113","DOI":"10.1016\/j.actamat.2013.11.026","volume":"64","author":"SJ Fensin","year":"2014","unstructured":"Fensin, S. J. et al. Effect of loading direction on grain boundary failure under shock load ing. Acta Mater. 64, 113\u2013122. https:\/\/doi.org\/10.1016\/j.actamat.2013.11.026 (2014).","journal-title":"Acta Mater."},{"key":"58653_CR10","doi-asserted-by":"publisher","first-page":"215902","DOI":"10.1063\/1.5096526","volume":"125","author":"EN Hahn","year":"2019","unstructured":"Hahn, E. N. & Fensin, S. J. Influence of defects on the shock Hugoniot of tantalum. J. Appl. Phys. 125, 215902. https:\/\/doi.org\/10.1063\/1.5096526 (2019).","journal-title":"J. Appl. Phys."},{"key":"58653_CR11","doi-asserted-by":"publisher","first-page":"035012","DOI":"10.1088\/0965-0393\/22\/3\/035012","volume":"22","author":"E Lin","year":"2014","unstructured":"Lin, E., Shi, H. & Niu, L. Effects of orientation and vacancy defects on the shock Hugoniot behavior and spallation of single-crystal copper. Model. Simul. Mat. Sci. Eng. 22, 035012. https:\/\/doi.org\/10.1088\/0965-0393\/22\/3\/035012 (2014).","journal-title":"Model. Simul. Mat. Sci. Eng."},{"issue":"4","key":"58653_CR12","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1038\/ncomms3288","volume":"4","author":"W Xu","year":"2013","unstructured":"Xu, W. et al. In-situ atomic-scale observation of irradiation-induced void formation. Nat. Commun. 2013. 4 (4), 1. https:\/\/doi.org\/10.1038\/ncomms3288 (2013).","journal-title":"Nat. Commun. 2013"},{"key":"58653_CR13","doi-asserted-by":"publisher","unstructured":"Thompson, A. P. et al. P.J. In \u2019T Veld, A. Kohlmeyer, S.G. Moore, T.D. Nguyen, R. Shan, M.J. Stevens, J. Tranchida, C. Trott, S.J. Plimpton, LAMMPS - a flexible simulation tool for particle-based materials model ing at the atomic, meso, and continuum scales, Comput. Phys. Commun. 271, 108171. (2022). https:\/\/doi.org\/10.1016\/j.cpc.2021.108171","DOI":"10.1016\/j.cpc.2021.108171"},{"key":"58653_CR14","doi-asserted-by":"publisher","first-page":"015012","DOI":"10.1088\/0965-0393\/18\/1\/015012","volume":"18","author":"A Stukowski","year":"2010","unstructured":"Stukowski, A. Visualization and analysis of atomistic simulation data with OVITO\u2013the Open Visualization Tool, Model. Simul. Mat. Sci. Eng. 18, 015012. https:\/\/doi.org\/10.1088\/0965-0393\/18\/1\/015012 (2010).","journal-title":"Simul. Mat. Sci. Eng."},{"key":"58653_CR15","doi-asserted-by":"publisher","first-page":"9592","DOI":"10.1016\/j.apsusc.2009.04.082","volume":"255","author":"VV Zhakhovskii","year":"2009","unstructured":"Zhakhovskii, V. V., Inogamov, N. A., Petrov, Y. V., Ashitkov, S. I. & Nishihara, K. Molecular dynamics simulation of femtosecond ablation and spallation w ith different interatomic potentials. Appl. Surf. Sci. 255, 9592\u20139596. https:\/\/doi.org\/10.1016\/j.apsusc.2009.04.082 (2009).","journal-title":"Appl. Surf. Sci."},{"key":"58653_CR16","doi-asserted-by":"publisher","first-page":"51101","DOI":"10.1063\/5.0076266\/2836304","volume":"131","author":"P Wen","year":"2022","unstructured":"Wen, P., Tao, G., Spearot, D. E. & Phillpot, S. R. Molecular dynamics simulation of the shock response of materials: A tutorial. J. Appl. Phys. 131, 51101. https:\/\/doi.org\/10.1063\/5.0076266\/2836304 (2022).","journal-title":"J. Appl. Phys."},{"key":"58653_CR17","doi-asserted-by":"publisher","first-page":"085007","DOI":"10.1088\/0965-0393\/20\/8\/085007","volume":"20","author":"A Stukowski","year":"2012","unstructured":"Stukowski, A., Bulatov, V. V. & Arsenlis, A. Automated identification and indexing of dislocations in crystal inter faces. Model. Simul. Mat. Sci. Eng. 20, 085007. https:\/\/doi.org\/10.1088\/0965-0393\/20\/8\/085007 (2012).","journal-title":"Model. Simul. Mat. Sci. Eng."},{"key":"58653_CR18","doi-asserted-by":"publisher","first-page":"92","DOI":"10.1016\/J.COMMATSCI.2018.08.029","volume":"155","author":"J Cheng","year":"2018","unstructured":"Cheng, J., Luo, J. & Yang, K. Aimsgb: An algorithm and open-source python library to generate periodic grain boundary structures. Comput. Mater. Sci. 155, 92\u2013103. https:\/\/doi.org\/10.1016\/J.COMMATSCI.2018.08.029 (2018).","journal-title":"Comput. Mater. Sci."},{"key":"58653_CR19","doi-asserted-by":"publisher","first-page":"176","DOI":"10.1186\/s40192-015-0040-1","volume":"4","author":"MA Tschopp","year":"2015","unstructured":"Tschopp, M. A., Coleman, S. P. & McDowell, D. L. Symmetric and asymmetric tilt grain boundary structure and energy in C u and Al (and transferability to other fcc metals). Integr. Mater. Manuf. Innov. 4, 176\u2013189. https:\/\/doi.org\/10.1186\/s40192-015-0040-1 (2015).","journal-title":"Integr. Mater. Manuf. Innov."},{"key":"58653_CR20","doi-asserted-by":"publisher","first-page":"273","DOI":"10.1016\/j.commatsci.2017.05.039","volume":"137","author":"T Qiu","year":"2017","unstructured":"Qiu, T. et al. Non-equilibrium molecular dynamics simulations of the spallation in Ni: Effect of vacancies. Comput. Mater. Sci. 137, 273\u2013281. https:\/\/doi.org\/10.1016\/j.commatsci.2017.05.039 (2017).","journal-title":"Comput. Mater. Sci."},{"key":"58653_CR21","doi-asserted-by":"publisher","first-page":"8952","DOI":"10.1063\/1.1571969","volume":"93","author":"DB Reisman","year":"2003","unstructured":"Reisman, D. B., Wolfer, W. G., Elsholz, A. & Furnish, M. D. Isentropic compression of irradiated stainless steel on the Z accelera tor. J. Appl. Phys. 93, 8952\u20138957. https:\/\/doi.org\/10.1063\/1.1571969 (2003).","journal-title":"J. Appl. Phys."},{"key":"58653_CR22","doi-asserted-by":"publisher","first-page":"035401","DOI":"10.1103\/PhysRevB.66.035401","volume":"66","author":"JF S\u00e1nchez-Royo","year":"2002","unstructured":"S\u00e1nchez-Royo, J. F., Avila, J., P\u00e9rez-Dieste, V., De Seta, M. & Asensio, M. C. Two-domains bulklike Fermi surface of Ag films deposited onto Si (111) \u2013 (7 \u00d7 7). Phys. Rev. B. 66, 035401. https:\/\/doi.org\/10.1103\/PhysRevB.66.035401 (2002).","journal-title":"Phys. Rev. B"},{"key":"58653_CR23","doi-asserted-by":"publisher","first-page":"85102","DOI":"10.1063\/5.0239019","volume":"137","author":"A Archer","year":"2025","unstructured":"Archer, A., Campbell, K. & Spearot, D. E. Spatial description of dislocation nucleation in the shock response of single-crystal aluminum. J. Appl. Phys. 137, 85102. https:\/\/doi.org\/10.1063\/5.0239019 (2025).","journal-title":"J. Appl. Phys."},{"key":"58653_CR24","doi-asserted-by":"publisher","first-page":"136","DOI":"10.1063\/1.1374478","volume":"90","author":"GI Kanel","year":"2001","unstructured":"Kanel, G. I., Razorenov, S. V., Baumung, K. & Singer, J. Dynamic yield and tensile strength of aluminum single crystals at temperatures up to the melting point. J. Appl. Phys. 90, 136\u2013143. https:\/\/doi.org\/10.1063\/1.1374478 (2001).","journal-title":"J. Appl. Phys."},{"issue":"92","key":"58653_CR25","doi-asserted-by":"publisher","first-page":"8","DOI":"10.1134\/S0021364010200051","volume":"92","author":"SI Ashitkov","year":"2010","unstructured":"Ashitkov, S. I., Agranat, M. B., Kanel\u2019, G. I., Komarov, P. S. & Fortov, V. E. Behavior of aluminum near an ultimate theoretical strength in experiments with femtosecond laser pulses. JETP Lett. 2010. 92 (92), 8. https:\/\/doi.org\/10.1134\/S0021364010200051 (2010).","journal-title":"JETP Lett. 2010"},{"key":"58653_CR26","doi-asserted-by":"publisher","first-page":"184113","DOI":"10.1103\/PhysRevB.83.184113","volume":"83","author":"JA Zimmerman","year":"2011","unstructured":"Zimmerman, J. A., Winey, J. M. & Gupta, Y. M. Elastic anisotropy of shocked aluminum single crystals: Use of molecular dynamics simulations. Phys. Rev. B. 83, 184113. https:\/\/doi.org\/10.1103\/PhysRevB.83.184113 (2011).","journal-title":"Phys. Rev. B"},{"key":"58653_CR27","doi-asserted-by":"publisher","first-page":"4799","DOI":"10.1088\/0953-8984\/16\/28\/004","volume":"16","author":"AK Verma","year":"2004","unstructured":"Verma, A. K., Rao, R. S. & Godwal, B. K. Theoretical solid and liquid state shock Hugoniots of Al, Ta, Mo and W. J. Phys.: Condens. Matter. 16, 4799\u20134809. https:\/\/doi.org\/10.1088\/0953-8984\/16\/28\/004 (2004).","journal-title":"J. Phys.: Condens. Matter"},{"key":"58653_CR28","doi-asserted-by":"publisher","first-page":"015011","DOI":"10.1088\/0965-0393\/21\/1\/015011","volume":"21","author":"SJ Fensin","year":"2013","unstructured":"Fensin, S. J. et al. Effect of grain boundary structure on plastic deformation during shock compression using molecular dynamics. Model. Simul. Mat. Sci. Eng. 21, 015011. https:\/\/doi.org\/10.1088\/0965-0393\/21\/1\/015011 (2013).","journal-title":"Model. Simul. Mat. Sci. Eng."},{"key":"58653_CR29","doi-asserted-by":"publisher","first-page":"765","DOI":"10.1063\/1.3295253","volume":"1195","author":"C Pozzi","year":"2009","unstructured":"Pozzi, C., Germann, T. C. & Hoagland, R. G. Molecular dynamics simulation of dislocation emission from shocked aluminum grain boundaries. AIP Conf. Proc. 1195, 765\u2013768. (2009). https:\/\/doi.org\/10.1063\/1.3295253 (2009).","journal-title":"AIP Conf. Proc."},{"key":"58653_CR30","doi-asserted-by":"publisher","first-page":"104535","DOI":"10.1016\/j.mechmat.2022.104535","volume":"177","author":"A Sharma","year":"2023","unstructured":"Sharma, A. & Dubey, D. K. Effect of porosity on shock propagation behaviour of single crystal aluminium: A molecular dynamics investigation. Mech. Mater. 177, 104535. https:\/\/doi.org\/10.1016\/j.mechmat.2022.104535 (2023).","journal-title":"Mech. Mater."},{"key":"58653_CR31","doi-asserted-by":"publisher","first-page":"105707","DOI":"10.1016\/j.ijmecsci.2020.105707","volume":"181","author":"YL Guan","year":"2020","unstructured":"Guan, Y. L., Shao, J. L. & Song, W. D. Molecular dynamics study on dynamic response of void-included aluminum under different loading patterns. Int. J. Mech. Sci. 181, 105707. https:\/\/doi.org\/10.1016\/j.ijmecsci.2020.105707 (2020).","journal-title":"Int. J. Mech. Sci."}],"container-title":["Scientific Reports"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-58653-1","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-58653-1.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-58653-1.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,9,17]],"date-time":"2026-09-17T23:25:06Z","timestamp":1789687506000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.nature.com\/articles\/s41598-026-58653-1"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,6,24]]},"references-count":31,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2026,12]]}},"alternative-id":["58653"],"URL":"https:\/\/doi.org\/10.1038\/s41598-026-58653-1","relation":{},"ISSN":["2045-2322"],"issn-type":[{"value":"2045-2322","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,6,24]]},"assertion":[{"value":"1 December 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"16 June 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"24 June 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":"29123"}}