First-principles studies of structural stabilities and enthalpies of formation of refractory intermetallics: TM and TM3 (T = Ti, Zr, Hf; M = Ru, Rh, Pd, Os, Ir, Pt)

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	First-principles studies of structural stabilities and enthalpies of formation of refractory intermetallics: TM and TM3 (T = Ti, Zr, Hf; M = Ru, Rh, Pd, Os, Ir, Pt)
	W. W. Xing ; X. Q. Chen ; D. Z. Li ; Y. Y. Li ; C. L. Fu ; S. V. Meschel ; X. Y. Ding
刊名	Intermetallics
	2012
卷号	28 页码:16-24
关键词	Intermetallics Thermodynamic and thermochemical properties Ab initio calculations direct synthesis calorimetry temperature mixing calorimetry total-energy calculations augmented-wave method standard enthalpies phase-transformations electronic-properties transition-metals ordered alloys binary-alloys
ISSN号	0966-9795
中文摘要	Using first-principles local density functional approach, we have calculated the ground-state structural phase stabilities and enthalpies of formation of thirty-six binary transition-metal refractory TM and TM3 compounds formed by Group IV elements T(T = Ti, Zr, Hf) and platinum group elements M (M = Ru, Rh, Pd, Os, Ir, Pt). We compared our results with the available experimental data and found good agreement between theory and experiment in both the trends of structural stabilities and the magnitudes of formation enthalpies. Moreover, based on our calculated results, an empirical relationship between cohesive energies (Delta E) and melting temperatures (T-m) was derived as T-m = 0.0292 Delta E/k(B) (where k(B) is the Boltzmann constant) for both TM and TM3 compounds. (C) 2012 Elsevier Ltd. All rights reserved.
原文出处	://WOS:000307038700003
公开日期	2013-02-05
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/60360]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	W. W. Xing,X. Q. Chen,D. Z. Li,et al. First-principles studies of structural stabilities and enthalpies of formation of refractory intermetallics: TM and TM3 (T = Ti, Zr, Hf; M = Ru, Rh, Pd, Os, Ir, Pt)[J]. Intermetallics,2012,28:16-24.
APA	W. W. Xing.,X. Q. Chen.,D. Z. Li.,Y. Y. Li.,C. L. Fu.,...&X. Y. Ding.(2012).First-principles studies of structural stabilities and enthalpies of formation of refractory intermetallics: TM and TM3 (T = Ti, Zr, Hf; M = Ru, Rh, Pd, Os, Ir, Pt).Intermetallics,28,16-24.
MLA	W. W. Xing,et al."First-principles studies of structural stabilities and enthalpies of formation of refractory intermetallics: TM and TM3 (T = Ti, Zr, Hf; M = Ru, Rh, Pd, Os, Ir, Pt)".Intermetallics 28(2012):16-24.