Computational modeling of effects of alloying elements on elastic coefficients

Authors

Z. K. Liu, Pennsylvania State University
H. Zhang, Pennsylvania State University
S. Ganeshan, Pennsylvania State University
Y. Wang, Pennsylvania State University
S. N. Mathaudhu, U.S. Army Research Laboratory

Document Type

Article

Date of this Version

2010

Comments

Published in Scripta Materialia 63 (2010) 686–691. © 2010 Acta Materialia Inc. Published by Elsevier Ltd.

Abstract

Models for composition and temperature dependencies of single-crystal elastic stiffness coefficients are developed and applied to the Al₁₂Mg₁₇ and hexagonal closed-packed solution phases in the Mg–Al system based on data from first-principles calculations. In combination with models for multi-phases, the bulk, shear, and Young’s moduli of Mg–Al alloys are predicted and compared with available experimental data in the literature. It is noted that both phase transition and grain boundary sliding may play important roles in the elastic coefficients as a function of temperature.