First-principles investigation on ideal strength of B2 NiAl and NiTi alloys

doi:10.1088/1674-1056/ab7440

中国物理B ›› 2020, Vol. 29 ›› Issue (3): 36201-036201.doi: 10.1088/1674-1056/ab7440

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

First-principles investigation on ideal strength of B2 NiAl and NiTi alloys

Chun-Yao Zhang(张春尧), Fu-Yang Tian(田付阳), Xiao-Dong Ni(倪晓东)

Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083, China

收稿日期:2019-08-07 修回日期:2019-12-30 出版日期:2020-03-05 发布日期:2020-03-05
通讯作者: Fu-Yang Tian, Xiao-Dong Ni E-mail:fuyang@ustb.edu.cn;nixiaodong@ustb.edu.cn
基金资助:
Project supported by the Science Challenge Project, China (Grant No. TZ2018002) and the Fundamental Research Funds for the Central Universities, China (Grant No. FRF-TP-18-013A3).

First-principles investigation on ideal strength of B2 NiAl and NiTi alloys

Chun-Yao Zhang(张春尧), Fu-Yang Tian(田付阳), Xiao-Dong Ni(倪晓东)

Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083, China

Received:2019-08-07 Revised:2019-12-30 Online:2020-03-05 Published:2020-03-05
Contact: Fu-Yang Tian, Xiao-Dong Ni E-mail:fuyang@ustb.edu.cn;nixiaodong@ustb.edu.cn
Supported by:
Project supported by the Science Challenge Project, China (Grant No. TZ2018002) and the Fundamental Research Funds for the Central Universities, China (Grant No. FRF-TP-18-013A3).

摘要/Abstract

摘要：

For B2 NiAl and NiTi intermetallic compounds, the ideal stress-strain image is lack from the perspective of elastic constants. We use first-principles calculation to investigate the ideal strength and elastic behavior under the tensile and shear loads. The relation between the ideal strength and elastic constants is found. The uniaxial tension of NiAl and NiTi along <001> crystal direction leads to the change from tetragonal path to orthogonal path, which is driven by the vanishing of the shear constant C₆₆. The shear failure under {110}<111> shear deformation occurring in process of tension may result in a small ideal tensile strength (~2 GPa) for NiTi. The unlikeness in the ideal strength of NiAl and NiTi alloys is discussed based on the charge density difference.

关键词: ideal strength, stress-strain, elastic constants, first-principles calculation, NiAl and NiTi, charge density difference

Abstract:

Key words: ideal strength, stress-strain, elastic constants, first-principles calculation, NiAl and NiTi, charge density difference

中图分类号: (Elastic moduli)

62.20.de

64.70.qd (Thermodynamics and statistical mechanics) 74.20.Pq (Electronic structure calculations)

张春尧, 田付阳, 倪晓东. First-principles investigation on ideal strength of B2 NiAl and NiTi alloys[J]. 中国物理B, 2020, 29(3): 36201-036201.

Chun-Yao Zhang(张春尧), Fu-Yang Tian(田付阳), Xiao-Dong Ni(倪晓东). First-principles investigation on ideal strength of B2 NiAl and NiTi alloys[J]. Chin. Phys. B, 2020, 29(3): 36201-036201.

参考文献 41

[1]	Raynolds J E, Smith J R, Zhao G L and Srolovitz D J 1996 Phys. Rev. B 53 13883 doi: 10.1103/PhysRevB.53.13883
[2]	Zhang X Y, Sprengel W, Reichle K J, Blaurock K, Henes R and Schaefer H E 2003 Phys. Rev. B 68 224102 doi: 10.1103/PhysRevB.68.224102
[3]	Korzhavyi P A, Ruban A V, Lozovoi A Y, Vekilov Y K, Abrikosov I A and Johansson B 2000 Phys. Rev. B 61 6003
[4]	Lui S C, Davenport J W, Plummer E W, Zehner D M and Fernando G W 1990 Phys. Rev. B 42 1582 doi: 10.1103/PhysRevB.42.1582
[5]	Casalena L, Bigelow G S, Gao Y, Benafan O, Noebe R D, Wang Y and Mills M J 2017 Intermetallics 86 33 doi: 10.1016/j.intermet.2017.03.005
[6]	Hansen K H, Gottschalck J, Petersen L, Hammer B, Laegsgaard E, Besenbacher F and Stensgaard I 2001 Phys. Rev. B 63 115421 doi: 10.1103/PhysRevB.63.115421
[7]	Mishin Y, Mehl M J and Papaconstantopoulos D A 2002 Phys. Rev. B 65 224114 doi: 10.1103/PhysRevB.65.224114
[8]	Hatcher N, Kontsevoi O Y and Freeman A J 2009 Phys. Rev. B 80 144203 doi: 10.1103/PhysRevB.80.144203
[9]	Zarkevich N A and Johnson D D 2014 Phys. Rev. B 90 060102
[10]	Chen Z, Qin S, Shang J, Wang F and Chen Y 2018 Intermetallics 94 47 doi: 10.1016/j.intermet.2017.12.012
[11]	Mahmud A, Wu Z, Zhang J, Liu Y and Yang H 2018 Intermetallics 103 52 doi: 10.1016/j.intermet.2018.09.013
[12]	Xing H, Dong A, Huang J, Zhang J and Sun B 2018 J. Mater. Sci. & Technol. 34 620 doi: ter. Sci.
[13]	Lazar P and Podloucky R 2009 Intermetallics 17 675 doi: 10.1016/j.intermet.2009.01.012
[14]	Lazar P and Podloucky R 2006 Phys. Rev. B 73 104114 doi: 10.1103/PhysRevB.73.104114
[15]	Lu J M, Hu Q M and Yang R 2009 J. Mater. Sci. & Technol. 25 215 doi: ter. Sci.
[16]	Tanaka K and Koiwa M 1996 Intermetallics 4 S29
[17]	Jamal M, Jalali Asadabadi S, Ahmad I and Rahnamaye Aliabad H A 2014 Comput. Mater. Sci. 95 592 doi: 10.1016/j.commatsci.2014.08.027
[18]	Mouhat F and Coudert F X 2014 Phys. Rev. B 90 224104 doi: 10.1103/PhysRevB.90.224104
[19]	Zhang N N, Zhang Y J, Yang Y, Zhang P and Ge C C 2019 Chin. Phys. B 28 046301 doi: 10.1088/1674-1056/28/4/046301
[20]	He X and Li J B 2019 Chin. Phys. B 28 037301 doi: 10.1088/1674-1056/28/3/037301
[21]	Wu J H and Liu C X 2016 Chin. Phys. Lett. 33 036202 doi: 10.1088/0256-307X/33/3/036202
[22]	Lei B, Zhang Y Y and Du S X 2019 Chin. Phys. B 28 046803 doi: 10.1088/1674-1056/28/4/046803
[23]	Wang F N, Li J C, Li Y, Zhang X M, Wang X J, Chen Y F, Liu J, Wang C L, Zhao M L and Mei L M 2019 Chin. Phys. B 28 047101 doi: 10.1088/1674-1056/28/4/047101
[24]	Jhi S H, Louie S G, Cohen M L and Morris J W Jr 2001 Phys. Rev. Lett. 87 075503 doi: 10.1103/PhysRevLett.87.075503
[25]	Nagasako N, Asahi R and Hafner J 2012 Phys. Rev. B 85 024122 doi: 10.1103/PhysRevB.85.024122
[26]	Li T, Morris J W, Jr., Nagasako N, Kuramoto S and Chrzan D C 2007 Phys. Rev. Lett. 98 105503 doi: 10.1103/PhysRevLett.98.105503
[27]	Nagasako N, Jahnátek M, Asahi R and Hafner J 2010 Phys. Rev. B 81 094108 doi: 10.1103/PhysRevB.81.094108
[28]	Qi L and Chrzan D C 2014 Phys. Rev. Lett. 112 115503 doi: 10.1103/PhysRevLett.112.115503
[29]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys-Condens Mat 14 2717 doi: 10.1088/0953-8984/14/11/301
[30]	Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[31]	Hohenberg P and Kohn W 1964 Phys. Rev. B 136 B864
[32]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 doi: 10.1103/PhysRevLett.77.3865
[33]	Vanderbilt D 1990 Phys. Rev. B 41 7892 doi: 10.1103/PhysRevB.41.7892
[34]	Wisesa P, McGill K A and Mueller T 2016 Phys. Rev. B 93 155109 doi: 10.1103/PhysRevB.93.155109
[35]	Güler M and Güler E 2013 Chin. Phys. Lett. 30 056201 doi: 10.1088/0256-307X/30/5/056201
[36]	Chen Z, Fei P and Zhou Y 1995 Acta Math. Sci. 15 283 doi: 10.1016/S0252-9602(18)30050-X
[37]	Hill R 1952 Proc. Phys. Soc. A 65 349 doi: 10.1088/0370-1298/65/5/307
[38]	Davenport T, Zhou L and Trivisonno J 1999 Phys. Rev. B 59 3421 doi: 10.1103/PhysRevB.59.3421
[39]	Hosoda H and Inamura T 2009 Shape Memory Alloys for Biomedical Applications (New York: CRC Press) pp. 20-36
[40]	Li X, Schönecker S, Li W, Varga L K, Irving D L and Vitos L 2018 Phys. Rev. B 97 094102 doi: 10.1103/PhysRevB.97.094102
[41]	Sanati M, Albers R C and Pinski F J 1998 Phys. Rev. B 58 13590 doi: 10.1103/PhysRevB.58.13590

First-principles investigation on ideal strength of B2 NiAl and NiTi alloys

First-principles investigation on ideal strength of B2 NiAl and NiTi alloys

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