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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
发表期刊JOURNAL OF ALLOYS AND COMPOUNDS
ISSN0925-8388
卷号706页码:260-266
摘要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.; 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.
部门归属[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
关键词Intermetallics Crystal Structure Elasticity Phase Transitions Computer Simulations
学科领域Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
资助者National Natural Science Foundation of China [11427810, 51231002]; MoST of China [2014CB644001]; Nature and Science Foundation of China [51171187, 51271181]
收录类别SCI
语种英语
文献类型期刊论文
条目标识符http://ir.imr.ac.cn/handle/321006/78090
专题中国科学院金属研究所
通讯作者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.
推荐引用方式
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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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