Elastic constants of random solid solutions by SQS and CPA approaches: the case of fcc Ti-Al

Autor:	Levente Vitos, Li-Yun Tian, Qing-Miao Hu, Jijun Zhao, Rui Yang, Börje Johansson
Rok vydání:	2015
Předmět:	Pseudopotential Lattice constant Atomic orbital Condensed matter physics Chemistry Relaxation (NMR) Coherent potential approximation General Materials Science Density functional theory Crystal structure Condensed Matter Physics Solid solution
Zdroj:	Journal of Physics: Condensed Matter. 27:315702
ISSN:	1361-648X 0953-8984
Popis:	Special quasi-random structure (SQS) and coherent potential approximation (CPA) are techniques widely employed in the first-principles calculations of random alloys. Here we scrutinize these approaches by focusing on the local lattice distortion (LLD) and the crystal symmetry effects. We compare the elastic parameters obtained from SQS and CPA calculations, taking the random face-centered cubic (fcc) Ti1-xAlx (0
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::189dd070a8d267c5c99f81a0f5d244f7 https://doi.org/10.1088/0953-8984/27/31/315702 Zobrazit plný text záznamu