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
	2012
发表期刊	Intermetallics
ISSN	0966-9795
卷号	28 页码:16-24
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.
部门归属	[xing, weiwei; chen, xing-qiu; li, dianzhong; li, yiyi] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [fu, c. l.] oak ridge natl lab, mat sci & technol div, oak ridge, tn 37831 usa. [meschel, s. v.] iit, thermal proc technol ctr, chicago, il 60616 usa. [ding, xueyong] northeastern univ, sch met & mat, shenyang 110016, peoples r china.;chen, xq (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;xingqiu.chen@imr.ac.cn
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
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60360
专题	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.