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Frontiers of Physics

ISSN 2095-0462

ISSN 2095-0470(Online)

CN 11-5994/O4

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Front. Phys.    2014, Vol. 9 Issue (2) : 219-225    https://doi.org/10.1007/s11467-013-0391-z
Concentration-dependent crystal structure, elastic constants and electronic structure of ZrxTi1-x alloys under high pressure
Xiao-Li Yuan1,2,4(), Mi-An Xue2,3, Wen Chen1,2(), Tian-Qing An4
1. College of Mechanics and Materials, Hohai University, Nanjing 210098, China; 2. State Key Laboratory of Hydrology-Water Resources and Hydraulic Engineering, Hohai University, Nanjing 210098, China; 3. College of Harbour Coastal and Offshore Engineering, Hohai University, Nanjing 210098, China; 4. College of Science, Hohai University, Nanjing 210098, China
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Abstract

The physical properties of ZrxTi1-x (x = 0.0, 0.33, 0.5, 0.67, 0.75 and 1.00) alloys were simulated 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 disordered ZrxTi1-x alloys under pressure are investigated by plane-wave pseudo-potential method. Our simulations reveal increasement of variations of the calculated equilibrium volumes and decreasement of Bulk modulus as a function of the alloy compositions. Lattice parameters a and c of alloys with different Zr 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, Zr0.33Ti0.67, 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.
Keywords dalloy      density functional theory      virtual crystal approximation (VCA)      mechanics      elastic properties     
Corresponding Author(s): Yuan Xiao-Li,Email:yuanxiaoli0913@163.com; Chen Wen,Email:chenwen@hhu.edu.cn   
Issue Date: 01 April 2014
 Cite this article:   
Xiao-Li Yuan,Mi-An Xue,Wen Chen, et al. Concentration-dependent crystal structure, elastic constants and electronic structure of ZrxTi1-x alloys under high pressure[J]. Front. Phys. , 2014, 9(2): 219-225.
 URL:  
https://academic.hep.com.cn/fop/EN/10.1007/s11467-013-0391-z
https://academic.hep.com.cn/fop/EN/Y2014/V9/I2/219
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