Concentration-dependent crystal structure, elastic constants and electronic structure of ZrxTi1-x alloys under high pressure

• Published in: Frontiers of physics 2014-04, Vol.9 (2), p.219-225
• Main Authors: Yuan, Xiao-Li, Xue, Mi-An, Chen, Wen, An, Tian-Qing
• Format: Article
• Language: English
• Subjects: Alloys; Astronomy; Astrophysics and Cosmology; Atomic; Bulk modulus; Condensed Matter Physics; Crystal structure; Ductility; Elastic properties; Electronic structure; Equations of state; High pressure; Lattice parameters; Modulus of elasticity; Molecular; Optical and Plasma Physics; Particle and Nuclear Physics; Phase transitions; Physical properties; Physics; Physics and Astronomy; Plane waves; Research Article; Shear modulus; Solid solutions; Zirconium; 二氧化锆; 体积弹性模量; 压力作用; 合金成分; 弹性常数; 晶体结构; 浓度依赖性; 电子结构
• ISSN: 2095-0462; 2095-0470
• DOI: 10.1007/s11467-013-0391-z

The physical properties of ZrxTi1-x（x=0.0, 0.33, 0.5, 0.67, 0.75 and 1.00） alloys were sinmlated by virtual crystal approximation （VCA） methods which is generally used for disordered solid solutions modeling. The elastic constant, electronic structure and thermal Equation of state （EOS） of disor- dered ZrxTi1-x alloys under pressure are investigated by plane-wave pseudo-potentia1 method. Our simulations reveal increasement of variations of the calculated equilibrium volumes and decrease- ment of Bulk modulus as a function of the alloy compositions. Lattice parameters a and c of alloys with differentZr concentrations decrease linearly with pressure increasing, but the c/avalues are increasing as pressure increases, indicating no phase transitions under pressure from 0 GPa to 100 GPa. The elastic constants and the Bulk modulus to the Shear modulus ratios （B/G） indicate good ductility of Zr, Zr0.33 Ti0.67 Zr0.5Ti0.5, Zr0.75Ti0.25 and Ti, but the Zr0.67Ti0.33 alloy is brittle under 0 K and 0 GPa. The metallic behavior of these alloys was also proved by analyzing partial and total DOS.