Elastic constants of random solid solutions by SQS and CPA approaches: the case of fcc Ti-Al
Tian, Li-Yun; Hu, Qing-Miao; Yang, Rui; Zhao, Jijun; Johansson, Borje; Vitos, Levente;
AbstractSpecial 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 <= x <= 1) alloy as an example of systems with components showing different electronic structures and bonding characteristics. For the CPA and SQS calculations, we employ the Exact Muffin-Tin Orbitals (EMTO) method and the pseudopotential method as implemented in the Vienna Ab initio Simulation Package (VASP), respectively. We show that the predicted trends of the VASP-SQS and EMTO-CPA parameters against composition are in good agreement with each other. The energy associated with the LLD increases with x up to x = 0.625 similar to 0.750 and drops drastically thereafter. The influence of the LLD on the lattice constants and C12 elastic constant is negligible. C-11 and C-44 decrease after atomic relaxation for alloys with large LLD, however, the trends of C-11 and C-44 are not significantly affected. In general, the uncertainties in the elastic parameters associated with the symmetry lowering turn out to be superior to the differences between the two techniques including the effect of LLD.
description.department[tian, li-yun ; johansson, borje ; vitos, levente] royal inst technol, dept mat sci & engn, appl mat phys, s-10044 stockholm, sweden ; [tian, li-yun ; zhao, jijun] dalian univ technol, minist educ, key lab mat modificat laser ion & elect beams, dalian 116024, peoples r china ; [hu, qing-miao ; yang, rui] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china ; [johansson, borje ; vitos, levente] uppsala univ, div mat theory, dept phys & astron, s-75121 uppsala, sweden ; [vitos, levente] wigner res ctr phys, res inst solid state phys & opt, h-1525 budapest, hungary
KeywordRandom Solid Solution Elastic Constant Density Functional Theory
Funding OrganizationMinistry of Science and Technology [2014CB644001]; Nature and Science Foundation of China [51171187, 51271181]; Swedish Research Council; Swedish Foundation for Strategic Research; Carl Tryggers Foundations; Hungarian Scientific Research Fund [OTKA 84078, 109570]; China Scholarship Council
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WOS IDWOS:000358595500012
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Cited Times:29[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
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Tian, Li-Yun,Hu, Qing-Miao,Yang, Rui,et al. Elastic constants of random solid solutions by SQS and CPA approaches: the case of fcc Ti-Al[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2015,27(31):-.
APA Tian, Li-Yun.,Hu, Qing-Miao.,Yang, Rui.,Zhao, Jijun.,Johansson, Borje.,...& constants of random solid solutions by SQS and CPA approaches: the case of fcc Ti-Al.JOURNAL OF PHYSICS-CONDENSED MATTER,27(31),-.
MLA Tian, Li-Yun,et al."Elastic constants of random solid solutions by SQS and CPA approaches: the case of fcc Ti-Al".JOURNAL OF PHYSICS-CONDENSED MATTER 27.31(2015):-.
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