Phase stability and mechanical property of W–Cu solid solutions from a newly derived W–Cu potential

• Published in: Physica. B, Condensed matter Vol. 624; p. 413436
• Main Authors: Yang, Lingyun, Shen, Yuanjun, Mi, Shiteng, Fan, Jinglian, Gong, Haoran
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.01.2022; Elsevier BV
• Subjects: Body centered cubic lattice; Copper; Ductility; Embedded atom method; Face centered cubic lattice; Lattice parameters; Mechanical properties; Mechanical property; Molecular dynamics; Phase stability; Solid solutions; Structural energy difference; Tensile strength; Thermodynamic models; Thermodynamics; W-Cu potential; Structural energy difference; Embedded atom method; Phase stability; W-Cu potential; Mechanical property
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2021.413436

A new W–Cu potential has been established within the framework of the embedded-atom method (EAM) through the additional fitting of the structural energy differences between FCC and BCC structures of W and Cu. Based on this new potential, molecular dynamics simulations reveals that the lattice parameters of both BCC and FCC W–Cu solid solutions are bigger than those from the Vegard's law, and BCC and FCC W100-xCux solid solutions are thermodynamically more stable when 0 ≤ x ≤ 80 and 80 < x ≤ 100, respectively. Simulations also indicate that the solution of Cu in W would considerably decrease tensile strength and ductility of BCC W and a similar result could be obtained for the solution of W in FCC Cu. Furthermore, the derived lattice parameters, phase stability, heat capacity, and mechanical properties of W100-xCux solid solutions from the new potential are in accordance with other results from experiments, density functional calculation, and thermodynamic model in the literature. •A W–Cu potential is established within the embedded-atom method.•BCC and FCC W100-xCux are more stable at 0 ≤ x ≤ 80 and x > 80, respectively.•Solution of Cu in W decreases tensile strength and ductility of BCC W.•Solution of W in Cu decreases tensile strength and ductility of FCC Cu.