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篇目详细内容 |
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【篇名】 |
Concentration-dependent crystal structure, elastic constants and electronic structure of ZrxTi1？x alloys under high pressure |
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【刊名】 |
Frontiers of Physics |
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【刊名缩写】 |
Front. Phys |
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【ISSN】 |
2095-0462 |
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【EISSN】 |
2095-0470 |
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【DOI】 |
10.1007/s11467-013-0391-z |
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【出版社】 |
Higher Education Press and Springer-Verlag Berlin
Heidelberg |
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【出版年】 |
2014 |
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【卷期】 |
9
卷2期 |
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【页码】 |
219-225
页,共
7
页 |
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【作者】 |
Xiao-;
Li Yuan;
Mi-;
An Xue;
Wen Chen;
Tian-;
Qing An;
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【关键词】 |
dalloy; density functional theory; virtual crystal approximation (VCA); mechanics; elastic properties |
【摘要】 |
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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. |
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