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Composition-dependent elastic properties in TiNi-Nb from first principle calculations
Li, Xin; Tu, Xiao-Qing; Liu, Ben-Qiong; Song, Jian-Ming; Luo, Wei; Lei, Yang; Sun, Guang-Ai; Chen, Bo; Hu, Qing-Miao; Li, X (reprint author), CAEP, Key Lab Neutron Phys, Mianyang 621900, Peoples R China.; Li, X (reprint author), CAEP, Inst Nucl Phys & Chem, Mianyang 621900, Peoples R China.
2017-06-05
Source PublicationJOURNAL OF ALLOYS AND COMPOUNDS
ISSN0925-8388
Volume706Pages:260-266
AbstractIn this work, site-preference and elastic properties of TiNi-Nb austenite were investigated for various compositions, by using Exact Muffin-Tin Orbitals method in conjunction with Coherent Potential Approximation (EMTO-CPA). Moreover, composition-dependent elastic constants were calculated and used to explain the relation between composition and martensitic transition temperature. Our calculations suggested that Nb atoms prefer to occupy either Ni sites or Ti sites, depending strongly on composition. Variation of TiNi-Nb compositions is achieved through the formation of four sorts of defects: substituting Ti by Nb, substituting Ni by Nb, Ti anti-sites and Ni anti-sites. Our results suggested that c'increases when Ni is substituted by Nb, while c(44) increases when Ni is substituted by Nb or Ni antisites form. Moreover, the maps of composition-dependent elastic constants were presented. TiNi-Nb with high c'and c(44) could be obtained in Ni-deficient area. However, in Ni-excess area, only high c(44) could be obtained. Changing of martensitic transition temperature is sensitive to the variation of c(44), rather than c'. With the variation of c(44), we explained the composition-dependent martensitic transition temperature for TiNi-Nb. (C) 2017 Elsevier B. V. All rights reserved.; In this work, site-preference and elastic properties of TiNi-Nb austenite were investigated for various compositions, by using Exact Muffin-Tin Orbitals method in conjunction with Coherent Potential Approximation (EMTO-CPA). Moreover, composition-dependent elastic constants were calculated and used to explain the relation between composition and martensitic transition temperature. Our calculations suggested that Nb atoms prefer to occupy either Ni sites or Ti sites, depending strongly on composition. Variation of TiNi-Nb compositions is achieved through the formation of four sorts of defects: substituting Ti by Nb, substituting Ni by Nb, Ti anti-sites and Ni anti-sites. Our results suggested that c'increases when Ni is substituted by Nb, while c(44) increases when Ni is substituted by Nb or Ni antisites form. Moreover, the maps of composition-dependent elastic constants were presented. TiNi-Nb with high c'and c(44) could be obtained in Ni-deficient area. However, in Ni-excess area, only high c(44) could be obtained. Changing of martensitic transition temperature is sensitive to the variation of c(44), rather than c'. With the variation of c(44), we explained the composition-dependent martensitic transition temperature for TiNi-Nb. (C) 2017 Elsevier B. V. All rights reserved.
description.department[li, xin ; tu, xiao-qing ; liu, ben-qiong ; song, jian-ming ; luo, wei ; lei, yang ; sun, guang-ai ; chen, bo] caep, key lab neutron phys, mianyang 621900, peoples r china ; [li, xin ; tu, xiao-qing ; liu, ben-qiong ; song, jian-ming ; luo, wei ; lei, yang ; sun, guang-ai ; chen, bo] caep, inst nucl phys & chem, mianyang 621900, peoples r china ; [hu, qing-miao] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china
KeywordIntermetallics Crystal Structure Elasticity Phase Transitions Computer Simulations
Subject AreaChemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
Funding OrganizationNational Natural Science Foundation of China [11427810, 51231002]; MoST of China [2014CB644001]; Nature and Science Foundation of China [51171187, 51271181]
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/78090
Collection中国科学院金属研究所
Corresponding AuthorLi, X (reprint author), CAEP, Key Lab Neutron Phys, Mianyang 621900, Peoples R China.; Li, X (reprint author), CAEP, Inst Nucl Phys & Chem, Mianyang 621900, Peoples R China.
Recommended Citation
GB/T 7714
Li, Xin,Tu, Xiao-Qing,Liu, Ben-Qiong,et al. Composition-dependent elastic properties in TiNi-Nb from first principle calculations[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2017,706:260-266.
APA Li, Xin.,Tu, Xiao-Qing.,Liu, Ben-Qiong.,Song, Jian-Ming.,Luo, Wei.,...&Li, X .(2017).Composition-dependent elastic properties in TiNi-Nb from first principle calculations.JOURNAL OF ALLOYS AND COMPOUNDS,706,260-266.
MLA Li, Xin,et al."Composition-dependent elastic properties in TiNi-Nb from first principle calculations".JOURNAL OF ALLOYS AND COMPOUNDS 706(2017):260-266.
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