First-principles study of ternary fcc solution phases from special quasirandom structures

Dongwon Shin, Axel van de Walle, Yi Wang, and Zi-Kui Liu
Phys. Rev. B 76, 144204 – Published 16 October 2007

Abstract

In the present work, ternary special quasirandom structures (SQSs) for a fcc solid solution phase are generated at different compositions, xA=xB=xC=13 and xA=12, xB=xC=14, whose correlation functions are satisfactorily close to those of a random fcc solution. The generated SQSs are used to calculate the mixing enthalpy of the fcc phase in the Ca-Sr-Yb system. It is observed that first-principles calculations of all the binary and ternary SQSs in the Ca-Sr-Yb system exhibit very small local relaxation. It is concluded that the fcc ternary SQSs can provide valuable information about the mixing behavior of the fcc ternary solid solution phase. The SQSs presented in this work can be widely used to study the behavior of ternary fcc solid solutions.

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  • Received 1 June 2007

DOI:https://doi.org/10.1103/PhysRevB.76.144204

©2007 American Physical Society

Authors & Affiliations

Dongwon Shin1,*, Axel van de Walle2, Yi Wang1, and Zi-Kui Liu1

  • 1Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA
  • 2Engineering and Applied Science Division, California Institute of Technology, Pasadena, California 91125, USA

  • *dus136@psu.edu

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Vol. 76, Iss. 14 — 1 October 2007

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