Orientation-dependent responses of tungsten single crystal under shock compression via molecular dynamics simulations

• Published in: Computational materials science Vol. 110; pp. 359 - 367
• Main Authors: Liu, C.M., Xu, C., Cheng, Y., Chen, X.R., Cai, L.C.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.12.2015
• Subjects: Compressing; Computer simulation; Evolution; Melting; Molecular dynamics; Molecular dynamics simulations; Orientation-dependent properties; Radial distribution; Shock loading; Single crystals; Stresses; Tungsten; Shock loading; Melting; Molecular dynamics simulations; Orientation-dependent properties; Tungsten
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2015.08.051

[Display omitted] •The Hugoniot relations are comparable with available experimental data.•Melting temperatures under shock loading along different orientations are obtained.•The orientation-dependent behaviors under shock loading are analyzed in detail. The orientation-dependent mechanical responses of shock loading on tungsten single crystal are investigated via molecular dynamics simulations. All the simulated Hugoniot relations are comparable with the available experimental data. By linear fitting our us–up data, we produced the relation us=(3.975±0.207)+(1.331±0.113)up, which compare relatively well with the experimental results. Combined Hugoniot P–T curve and radial distribution function (RDF), we detected that the solid–liquid transition occurs at the (P, T) points of (311GPa, 9166K)–(335GPa, 9938K) along [100], (295GPa, 7762K)–(321GPa, 8590K) along [110], and (211GPa, 5396K)–(237GPa, 5972K) along [111] orientation. The shock profiles, i.e. unshocked, shock front and post shocked regions, are investigated in detail by tracing the evolutions of stresses, particle velocities, temperatures, local-order parameters and RDFs from one- or two-dimensional. Moreover, the time-dependent stresses profiles are also further analyzed.