Ab initio study on the ground states, phase stability, and mechanical properties of the Au-Pt system

Li Z; Zhang YX; Peng C

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Ab initio study on the ground states, phase stability, and mechanical properties of the Au-Pt system

机译：Ab initio study on the ground states, phase stability, and mechanical properties of the Au-Pt system

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For the equilibrium immiscible Au-Pt system, ground states are studied based on the results of the cluster expansion method combined with ab initio calculations. The obtained results show that there is no stable phase for the Au-Pt system at 0 K. The further obtained enthalpies of formation for hypothetical crystalline L1(2), D0(19), D0(3) structured Au3Pt and AuPt3, as well as L1(0) structured AuPt compounds also have positive values. Moreover, elastic constants are predicted from ab initio for the first time for the metastable L1(2) Au3Pt, AuPt3 and L1(0) AuPt compound. Finally, there is an imaginary phonon appearing in the obtained phonon spectra, implying an internal instability of the positions of the nuclear coordinates of the L1(2)Au(3)Pt compound.

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来源
《Solid State Communications》 |2009年第24期|952-956|共5页
作者
Li Z; Zhang YX; Peng C;
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作者单位

Tongji Univ, Environm Sci & Engn Coll, Shanghai 200092, Peoples R China.;

Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.;

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正文语种英语
中图分类固体物理学;
关键词
Au-Pt; First-principles; Phase stability; Mechanical properties;

Ab initio study on the ground states, phase stability, and mechanical properties of the Au-Pt system

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