Composition-dependent elastic properties and electronic structures of off-stoichiometric TiNi from first-principles calculations

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	Composition-dependent elastic properties and electronic structures of off-stoichiometric TiNi from first-principles calculations; Composition-dependent elastic properties and electronic structures of off-stoichiometric TiNi from first-principles calculations
	H. M. Lu; Q. M. Hu; R. Yang
	2008 ; 2008
发表期刊	Acta Materialia ; Acta Materialia
ISSN	1359-6454 ; 1359-6454
卷号	56 期号:17 页码:4913-4920
摘要	The composition-dependent elastic properties and electronic structure of off-stoichionietric TiNi with a B2 structure are investigated by using the first-principles exact muffin-tin orbitals method in combination with coherent potential approximation and first-principles plane-wave pseudopotential method (for computing bonding charge densities). The Zener anisotropy, c(44)/c', increases with increasing Ni contents, but is quite small, indicating a strong correlation between the softening Of c(44) and c' with decreasing temperature during martensitic transformation (NIT). For the Ni-rich TiNi, c(44) increasing Ni content whereas c' decreases. On the Ti-rich side, both c(44)and c' are insensitive to the composition. It was observed that larger c(44) corresponds to higher MT temperature, and the composition dependence of elastic modulus is discussed on the basis of the bonding charge densities and electronic density of states. We propose that the strong composition dependence of the elastic modulus of the Ni-rich TiNi can be attributed to the Coulomb static electronic repulsion between the antisite Ni atorns and their surroundings. The insensitivity of the elastic modulus of the Ti-rich TiNi to the composition is due to the absence of such repulsion between the Ti antisites and their nearest neighbors. (c) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.; The composition-dependent elastic properties and electronic structure of off-stoichionietric TiNi with a B2 structure are investigated by using the first-principles exact muffin-tin orbitals method in combination with coherent potential approximation and first-principles plane-wave pseudopotential method (for computing bonding charge densities). The Zener anisotropy, c(44)/c', increases with increasing Ni contents, but is quite small, indicating a strong correlation between the softening Of c(44) and c' with decreasing temperature during martensitic transformation (NIT). For the Ni-rich TiNi, c(44) increasing Ni content whereas c' decreases. On the Ti-rich side, both c(44)and c' are insensitive to the composition. It was observed that larger c(44) corresponds to higher MT temperature, and the composition dependence of elastic modulus is discussed on the basis of the bonding charge densities and electronic density of states. We propose that the strong composition dependence of the elastic modulus of the Ni-rich TiNi can be attributed to the Coulomb static electronic repulsion between the antisite Ni atorns and their surroundings. The insensitivity of the elastic modulus of the Ti-rich TiNi to the composition is due to the absence of such repulsion between the Ti antisites and their nearest neighbors. (c) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
部门归属	[lu, han-min; hu, qing-miao; yang, rui] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;hu, qm (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china;qmhu@imr.ac.cn ; [lu, han-min; hu, qing-miao; yang, rui] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;hu, qm (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china;qmhu@imr.ac.cn
关键词	Tini Tini Martensitic Transformation Martensitic Transformation Elastic Constants Elastic Constants First Principles First Principles Electronic Structure Electronic Structure Shape-memory Alloys Shape-memory Alloys Generalized Gradient Approximation Generalized Gradient Approximation Martensitic-transformation Martensitic-transformation Potential Model Potential Model Niti Niti Constants Constants
URL	查看原文 ; 查看原文
WOS记录号	WOS:000260372100037 ; WOS:000260372100037
引用统计	被引频次：20[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32992
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. M. Lu,Q. M. Hu,R. Yang. Composition-dependent elastic properties and electronic structures of off-stoichiometric TiNi from first-principles calculations, Composition-dependent elastic properties and electronic structures of off-stoichiometric TiNi from first-principles calculations[J]. Acta Materialia, Acta Materialia,2008, 2008,56, 56(17):4913-4920, 4913-4920.
APA	H. M. Lu,Q. M. Hu,&R. Yang.(2008).Composition-dependent elastic properties and electronic structures of off-stoichiometric TiNi from first-principles calculations.Acta Materialia,56(17),4913-4920.
MLA	H. M. Lu,et al."Composition-dependent elastic properties and electronic structures of off-stoichiometric TiNi from first-principles calculations".Acta Materialia 56.17(2008):4913-4920.