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Type Wang, Ren-Nian; Tang, Bi-Yu; Peng, Li-Ming; Ding, Wen-Jing
  Publication Ab initio study of the effect of Zr content on elastic and electronic properties of L12-Al3(Sc1-xZrx) alloys Volume Journal Article
Pages 2012
  Abstract Computational Materials Science  
  Corporate Author  
Publisher 59  
  Summary Language 87-93 Series Editor Special quasi-random structure; Stability; Elastic properties; Electronic structures; Ab initio calculation  
Abbreviated Series Title First-principles calculations were performed to investigate the structural, elastic and electronic properties of L12-Al3(Sc1-xZrx) (x = 0.25, 0.5 and 0.75) based on special quasi-random structures (SQSs) with 32 atoms. As the content of Zr atoms increased, the lattice parameters of L12-Al3(Sc1-xZrx) were increased whereas thermodynamical stability was lowered. The obtained C11 and C44 were reduced slightly, indicating that the incompressibility along the principle axes and the resistance to shear in 0 0 1 direction on the {1 0 0} plane were lowered, the shear and Young's modulus were also reduced while the bulk modulus were slightly larger. The ductility was improved due to increase of the B/G ratio and Cauchy pressure. The electronic structures revealed that the dominant hybridization between the Al p states and transition-metal d states became weaker with increasing of the content of Zr.
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0927-0256 no NU @ karnesky @ 11367
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