First-principles study on the phase transition, elastic properties and electronic structure of Pt_3Al alloys under high pressure

Yanjun Liu; Huawei Huang; Yong Pan

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First-principles study on the phase transition, elastic properties and electronic structure of Pt_3Al alloys under high pressure

机译：高压下PT_3AL合金相转移，弹性性能和电子结构的第一原理研究

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The phase transition, formation enthalpies, elastic properties and electronic structure of Pt_3Al alloys are studied using first-principle approach. The calculated results show that the pressure leads to phase transition from tetragonal structure to cubic structure at 60 GPa. With increasing pressure, the elastic constants, bulk modulus and shear modulus of these Pt_3Al alloys increase linearly and the bond lengths of Pt-Al metallic bonds and the peak at E_F decrease. The cubic Pt_3Al alloy has excellent resistance to volume deformation under high pressure. We suggest that the phase transition is derived from the hybridization between Pt and Al atoms for cubic structure is stronger than that of tetragonal structure and forms the strong Pt-Al metallic bonds under high pressure.

机译：使用第一原理方法研究了PT_3AL合金的相转变，形成焓，弹性性能和电子结构。计算结果表明，压力导致从四边形结构到60GPa的立方结构的相转变。随着压力的增加，这些PT_3AL合金的弹性常数，体积模量和剪切模量随着PT-Al金属键的线性和键合长度和E_F的峰值减小而增加。立方PT_3AL合金在高压下具有优异的体积变形抵抗力。我们建议，相移源自Pt和Al原子之间的杂交，用于立方结构比四边形结构强，并在高压下形成强PT-Al金属键。

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来源
《Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics》 |2014年第null期|共5页
作者
Yanjun Liu; Huawei Huang; Yong Pan;
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作者单位

Key Laboratory of Oil and Cos Equipment of Ministry of Education Southwest Petroleum University Chengdu Sichuan 610500 PR China;

National Key Laboratory for Nuclear Fuel and Materials Nuclear Power of China Chengdu Sichuan 610041 PR China;

State Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metals Kunming 650106 PR China;

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正文语种 eng
中图分类合金学与各种性质合金;金属材料;
关键词
Pt_3Al alloy; Phase transition; Elastic properties; First-principles;

机译：pt_3al合金;相转移;弹性属性;第一原理;

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First-principles study on the phase transition, elastic properties and electronic structure of Pt_3Al alloys under high pressure

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