The electronic, elastic, and structural properties of Ti-Pd intermetallics and associated hydrides from first principles calculations

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	The electronic, elastic, and structural properties of Ti-Pd intermetallics and associated hydrides from first principles calculations
	X. Q. Chen; C. L. Fu; J. R. Morris
	2010
发表期刊	Intermetallics
ISSN	0966-9795
卷号	18 期号:5 页码:998-1006
摘要	Using an ab initio density functional approach, we report on the ground-state phase stabilities, enthalpies of formation, electronic, and elastic properties of the Ti-Pd alloy system. The calculated enthalpies of formation are in excellent agreement with available calorimetric data. We found a linear dependence between the calculated enthalpies of formation of several intermetallic structures and the Pd-concentration, indicating that each of these compounds has a very limited composition range. The elastic constants for many of these Ti-Pd intermetallics were calculated and analyzed. The B2 TiPd phase is found to be mechanically unstable with respect to the transformation into the monoclinic B19' structure. A series of hydrides, Ti(2)PdH(x) (x = 1,1.5, 2, 3, 4), have been investigated in terms of electronic structure, enthalpies of hydrogen absorption, and site preference of H atoms. Our results illustrate the physical mechanism for hydrogen absorption in term of the charge transfer, and explain why TiPd(2) does not form a stable hydride. (C) 2010 Elsevier Ltd. All rights reserved.
部门归属	[chen, xing-qiu; fu, c. l.; morris, james r.] oak ridge natl lab, div mat sci & technol, oak ridge, tn 37831 usa. [morris, james r.] univ tennessee, dept mat sci & engn, knoxville, tn 37996 usa.;chen, xq (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110006, peoples r china;xingqiu.chen@imr.ac.cn
关键词	Elastic Properties Thermodynamic And Thermochemical Properties Hydrogen Storage Phase Transformation Ab Initio Calculations Shape-memory Alloy Total-energy Calculations Augmented-wave Method Martensitic-transformation Antiphase Boundary Transition-metals Crystal-structure Phase-stability Basis-set Temperature
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31033
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. Q. Chen,C. L. Fu,J. R. Morris. The electronic, elastic, and structural properties of Ti-Pd intermetallics and associated hydrides from first principles calculations[J]. Intermetallics,2010,18(5):998-1006.
APA	X. Q. Chen,C. L. Fu,&J. R. Morris.(2010).The electronic, elastic, and structural properties of Ti-Pd intermetallics and associated hydrides from first principles calculations.Intermetallics,18(5),998-1006.
MLA	X. Q. Chen,et al."The electronic, elastic, and structural properties of Ti-Pd intermetallics and associated hydrides from first principles calculations".Intermetallics 18.5(2010):998-1006.