☆ 4.5 Article

Structural, thermodynamic, and mechanical properties of WCu solid solutions

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2017)

Journal

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Volume 110, Issue -, Pages 401-408

Publisher

PERGAMON-ELSEVIER SCIENCE LTD

DOI: 10.1016/j.jpcs.2017.06.034

Keywords

WCu; Thermodynamic property; Mechanical property; First principles calculations

Categories

Chemistry, Multidisciplinary Physics, Condensed Matter

Funding

Key Project of ITER of Ministry of Science and Technology of China [2014GB115000]
National Natural Science Foundation of China [51534009]
State Key Laboratory of Powder Metallurgy, Central South University, Changsha, China

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Abstract

Various properties of W-Cu solid solutions are systematically investigated through a combined use of first principles calculation, cluster expansion, special quasirandom structures (SQS), and lattice dynamics. It is shown that SQS are effective to unravel the intrinsic nature of solid solutions, and that BCC and FCC W100-xCux solid solutions are energetically more stable when 0 < x < 70 and 70 <= x <= 100, respectively. Calculations also reveal that the Debye model should be appropriate to derive thermodynamic properties of W-Cu, and that the coefficients of thermal expansion of W100-xCux solid solutions are much lower than those of corresponding mechanical mixtures. In addition, the G/B values of W100-xCux solid solutions reach a minimum at x = 50, which is fundamentally due to the softening of phonons as well as strong chemical bonding between W and Cu with a mainly metallic feature.

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