Computational modeling of effects of alloying elements on elastic coefficients

SCRIPTA MATERIALIA

卷:63

Article

Liu, Z. K.¹  Zhang, H.¹  Ganeshan, S.¹  Wang, Y.¹  Mathaudhu, S. N.² 

[1] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA

[2] USA, Res Lab, Mat & Mfg Sci Div, Aberdeen Proving Ground, MD 21005 USA

关键词: Elastic behavior;    First-principles;    Electron theory modeling;    CALPHAD;   

DOI  :  10.1016/j.scriptamat.2010.03.049

来源: Elsevier

【 摘 要 】

Models for composition and temperature dependencies of single-crystal elastic stiffness coefficients are developed and applied to the Al(12)Mg(17) 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. (C) 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

【 授权许可】

Free