Structure of Bergman-type W-TiZrNi approximants to quasicrystal, analyzed by lattice inversion method

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	Structure of Bergman-type W-TiZrNi approximants to quasicrystal, analyzed by lattice inversion method
	H. Huang; D. Q. Meng; X. C. Lai; T. W. Liu; Y. Long; Q. M. Hu
	2014
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	26 期号:31
摘要	The combined interatomic pair potentials of TiZrNi, including Morse and Inversion Gaussian, are successfully built by the lattice inversion method. Some experimental controversies on atomic occupancies of sites 6-8 in W-TiZrNi are analyzed and settled with these inverted potentials. According to the characteristics of composition and site preference occupancy of W-TiZrNi, two stable structural models of W-TiZrNi are proposed and the possibilities are partly confirmed by experimental data. The stabilities of W-TiZrNi mostly result from the contribution of Zr atoms to the phonon densities of states in lower frequencies.
部门归属	[huang, h. ; meng, d. q. ; lai, x. c. ; liu, t. w.] sci & technol surface phys & chem lab, mianyang 621900, peoples r china. [long, y.] inst appl phys & computat math, beijing 100088, peoples r china. [hu, q. m.] chinese acad sci, inst met res, shenyang 110016, peoples r china. ; huang, h (reprint author), sci & technol surface phys & chem lab, mianyang 621900, peoples r china. ; mengdaqiao@caep.cn
关键词	W-tizrni Approximant Lattice Inversion Site Preference Phase Stability Ti-zr-ni Molecular-dynamics Simulation Interatomic Potentials Atomistic Simulation Site Preference Transition Stability Hydrogen Program Storage
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/73246
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. Huang,D. Q. Meng,X. C. Lai,et al. Structure of Bergman-type W-TiZrNi approximants to quasicrystal, analyzed by lattice inversion method[J]. Journal of Physics-Condensed Matter,2014,26(31).
APA	H. Huang,D. Q. Meng,X. C. Lai,T. W. Liu,Y. Long,&Q. M. Hu.(2014).Structure of Bergman-type W-TiZrNi approximants to quasicrystal, analyzed by lattice inversion method.Journal of Physics-Condensed Matter,26(31).
MLA	H. Huang,et al."Structure of Bergman-type W-TiZrNi approximants to quasicrystal, analyzed by lattice inversion method".Journal of Physics-Condensed Matter 26.31(2014).