Theoretics-directed effect of copper or aluminum content on the ductility characteristics of Al-based (Al3Ti,AlTi,AlCu,AlTiCu2) intermetallic compounds

doi:10.1088/1674-1056/25/11/113101

中国物理B ›› 2016, Vol. 25 ›› Issue (11): 113101-113101.doi: 10.1088/1674-1056/25/11/113101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Theoretics-directed effect of copper or aluminum content on the ductility characteristics of Al-based (Al₃Ti,AlTi,AlCu,AlTiCu₂) intermetallic compounds

1 Key Laboratory of Advanced Technologies of Materials of Ministry of Education of China, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, China;
2 Sichuan Provincial Key Laboratory(for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu 610031, China;
3 State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an 710072, China

收稿日期:2016-06-08 修回日期:2016-07-03 出版日期:2016-11-05 发布日期:2016-11-05
通讯作者: Xiao-Juan Ma E-mail:mxj_swjtu@126.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 41674088, 11574254, 11272296, and 11547311), the National Basic Research Program of China (Grant No. 2011CB808201), the Fundamental Research Fund for the Central Universities, China (Grant Nos. 2682014ZT30 and 2682014ZT31), and the Fund of the State Key Laboratory of Solidification Processing in Northwestern Polytechnical University, China (Grant No. SKLSP201511).

Theoretics-directed effect of copper or aluminum content on the ductility characteristics of Al-based (Al₃Ti,AlTi,AlCu,AlTiCu₂) intermetallic compounds

Yong Li(李勇)^1,2, Xiao-Juan Ma(马小娟)^1,2, Qi-Jun Liu(刘其军)^1,2, Ge-Xing Kong(孔歌星)^1,2, Hai-Xia Ma(马海霞)^1,2, Wen-Peng Wang(王文鹏)^1,2, Yi-Gao Wang(汪贻高)^1,2, Zhen Jiao(焦振)^1,2, Fu-Sheng Liu(刘福生)^1,2, Zheng-Tang Liu(刘正堂)³

1 Key Laboratory of Advanced Technologies of Materials of Ministry of Education of China, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, China;
2 Sichuan Provincial Key Laboratory(for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu 610031, China;
3 State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an 710072, China

Received:2016-06-08 Revised:2016-07-03 Online:2016-11-05 Published:2016-11-05
Contact: Xiao-Juan Ma E-mail:mxj_swjtu@126.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 41674088, 11574254, 11272296, and 11547311), the National Basic Research Program of China (Grant No. 2011CB808201), the Fundamental Research Fund for the Central Universities, China (Grant Nos. 2682014ZT30 and 2682014ZT31), and the Fund of the State Key Laboratory of Solidification Processing in Northwestern Polytechnical University, China (Grant No. SKLSP201511).

摘要/Abstract

摘要： First-principle simulations have been applied to investigate the effect of copper (Cu) or aluminum (Al) content on the ductility of Al₃Ti, AlTi, AlCu, and AlTiCu₂ alloys. The mechanical stable and elastic properties of Al-based intermetallic compounds are researched by density functional theory with the generalized gradient approximation (DFT-GGA). The calculated lattice constants are in conformity with the previous experimental and theoretical data. The deduced elastic constants show that the investigated Al₃Ti, AlTi, AlCu, and AlTiCu₂ structures are mechanically stable. Shear modulus, Young's modulus, Poisson's ratio, and the ratio B/G have also been figured out by using reckoned elastic constants. A further analysis of Young's modulus and Poisson's ratio reveals that the third added element copper content has significant effects on the Al-Ti-based ICs ductile character.

关键词: intermetallics, brittleness and ductility, elastic properties, ab-initiocalculations

Abstract: First-principle simulations have been applied to investigate the effect of copper (Cu) or aluminum (Al) content on the ductility of Al₃Ti, AlTi, AlCu, and AlTiCu₂ alloys. The mechanical stable and elastic properties of Al-based intermetallic compounds are researched by density functional theory with the generalized gradient approximation (DFT-GGA). The calculated lattice constants are in conformity with the previous experimental and theoretical data. The deduced elastic constants show that the investigated Al₃Ti, AlTi, AlCu, and AlTiCu₂ structures are mechanically stable. Shear modulus, Young's modulus, Poisson's ratio, and the ratio B/G have also been figured out by using reckoned elastic constants. A further analysis of Young's modulus and Poisson's ratio reveals that the third added element copper content has significant effects on the Al-Ti-based ICs ductile character.

Key words: intermetallics, brittleness and ductility, elastic properties, ab-initiocalculations

中图分类号: (Ab initio calculations)

31.15.A-

46.25.-y (Static elasticity) 47.54.Jk (Materials science applications)

李勇, 马小娟, 刘其军, 孔歌星, 马海霞, 王文鹏, 汪贻高, 焦振, 刘福生, 刘正堂. Theoretics-directed effect of copper or aluminum content on the ductility characteristics of Al-based (Al₃Ti,AlTi,AlCu,AlTiCu₂) intermetallic compounds[J]. 中国物理B, 2016, 25(11): 113101-113101.

Yong Li(李勇), Xiao-Juan Ma(马小娟), Qi-Jun Liu(刘其军), Ge-Xing Kong(孔歌星), Hai-Xia Ma(马海霞), Wen-Peng Wang(王文鹏), Yi-Gao Wang(汪贻高), Zhen Jiao(焦振), Fu-Sheng Liu(刘福生), Zheng-Tang Liu(刘正堂). Theoretics-directed effect of copper or aluminum content on the ductility characteristics of Al-based (Al₃Ti,AlTi,AlCu,AlTiCu₂) intermetallic compounds[J]. Chin. Phys. B, 2016, 25(11): 113101-113101.

参考文献 45

[1]	Zhang G T, Bai T T and Yan H Y 2015 Chin. Phys. B 24 097103
[2]	Guler E and Guler M 2013 Chin. Phys. Lett. 30 056201
[3]	Tan H, Dai C D and Tan Y 2015 Chin. Phys. B 24 066201
[4]	Zhang W B, Zeng F and Tang B Y 2015 Chin. Phys. B 24 097103
[5]	Choudhary M A, Shakil M and Mahmood K 2015 Chin. Phys. B 24 076106
[6]	Hang C J, Wang C Q, Mayer M, Tian Y H, Zhou Y and Wang H H 2008 Microelectron. Reliab. 48 416
[7]	Liu J Z and Ghosh G 2007 Phys. Rev. B 75 104117
[8]	Ghosh G, Walle A V and Asta M 2008 Acta Materialia 56 3202
[9]	Zou J, Fu C L and Yoo M H 1995 Intermetallics 3 265
[10]	Milman Y V, Miracle D B, Chugunova S I, Voskoboinik I V, Korzhova N P, Legkaya T N and Podrezov Y N 2001 Intermetallics 9 839
[11]	Du H, Zhao H B, Xiong J, Wan W C, Wu Y M, Wang L L and Xian G 2014 Int. J. Refract. Met. Hard Mater. 46 173
[12]	Zhou W P, Liang J C, Zhang F G, Mu J G and Zhao H B 2014 Appl. Surf. Sci. 313 10
[13]	Ramadoss R, Kumar N, Pandian R, Dash S, Ravindran T P, Arivuoli D and Tyagi A K 2013 Tribol. Int. 66 143
[14]	Bukhaiti M A, Alhatab K A, Tillmann W, Hoffmann F and Sprute T 2014 Appl. Surf. Sci. 318 180
[15]	Wu X H 2006 Intermetallics 14 1114
[16]	Wang L, Liu W, Li Y, Shi Y L, Lao Y X, Lu X B, Deng A H and Wang Y 2016 Chin. Phys. Lett. 33 066801
[17]	Datta A and Soffa W A 1976 Acta Metal. 24 987
[18]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[19]	Li Y, Deng A H, Zhou Y L, Zhou B, Hou Q, Shi L Q, Qin X B and Wang B Y 2012 Chin. Phys. Lett. 29 047801
[20]	Wei S H and Krakauere H 1985 Phys. Rev. Lett. 55 1200
[21]	Zhang S, Nic J P and Mikkola D E 1990 Scr. Metal. Mater. 24 57
[22]	Hu H, Wu X Z, Wang R, Jia Z H and Li W G 2016 J. Alloys Compd. 666 185
[23]	Broyden C G and Inst J 1970 Math. Comput. 6 222
[24]	Fletcher R 1970 Comput. J. 13 317
[25]	Goldfarb D 1967 Math. Comput. p. 368
[26]	Shanno D F 1970 Math. Comput. 24 647
[27]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[28]	Yamaguchi M, Umakoshi Y and Yama 1987 Phil. Mag. A 55 301
[29]	Novoselova T, Maliov S, Sha W and Zhecheva A 2003 Mater. Sci. Eng. 371 103
[30]	Boragy M, Szepan R and Schubert K 1972 J. Less Common Met. 29 133
[31]	Meyer Z R, Schmidt P C and Weiss A 1989 Phys. Chem. 163 103
[32]	Fast L, Wills J M, Johansson B and Eriksson O 1995 Phys. Rev. B 51 17431
[33]	Long J P, Yang L J and Wei X S 2013 J. Alloys Compd. 549 336
[34]	Piskunov S, Heifets E, Eglitis R I and Borstel G 2004 Comput. Mater. Sci. 29 165
[35]	Wu Z J, Hao X F, Liu X J and Meng J 2007 Phys. Rev. B 75 054115
[36]	Chen H C, Yang L J and Long J P 2015 Superlatt. Microstruc. 79 156
[37]	Watt J P 1980 J. Appl. Phys. 51 1520
[38]	Beckstein O, Klepeis J E, Hart G L and Pankratov O 2001 Phys. Rev. B 63 134112
[39]	Hill R 1952 Proc. Phys. Soc. A 65 351
[40]	Pugh S F 1954 Philos. Mag. 45 823
[41]	Zhou W, Liu L J, Li B L, Song Q G and Wu P 2009 J. Electronic. Materials 38 2
[42]	Chen H C, Yang L J and Long J P 2015 Superlatt. Microstruc. 79 156
[43]	Feng X Z, Peng J Z, Xu Z F and Ouyang S L 2015 Eur. Phys. J. Appl. Phys. 69 10203
[44]	Dong L M 2012 Mater. Sci. Eng. A 545 13
[45]	Cahill D G and Pohl R O 1988 Annu. Rev. Phys. Chem. 70 927

Theoretics-directed effect of copper or aluminum content on the ductility characteristics of Al-based (Al₃Ti,AlTi,AlCu,AlTiCu₂) intermetallic compounds

Theoretics-directed effect of copper or aluminum content on the ductility characteristics of Al-based (Al₃Ti,AlTi,AlCu,AlTiCu₂) intermetallic compounds

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 45

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Guijiang Li(李贵江), Enke Liu(刘恩克), Guodong Liu(刘国栋), Wenhong Wang(王文洪), and Guangheng Wu(吴光恒). Density functional theory investigation on lattice dynamics, elastic properties and origin of vanished magnetism in Heusler compounds CoMnVZ (Z= Al, Ga)[J]. 中国物理B, 2021, 30(8): 83103-083103.
[2]	屈年瑞, 王洪超, 李青, 李一鼎, 李志平, 缑慧阳, 高发明. Surperhard monoclinic BC₆N allotropes: First-principles investigations[J]. 中国物理B, 2019, 28(9): 96201-096201.
[3]	Sami Ullah, 王磊, 李江旭, 李荣汉, 陈星秋. Structural, elastic, and electronic properties of topological semimetal WC-type MX family by first-principles calculation[J]. 中国物理B, 2019, 28(7): 77105-077105.
[4]	Saad Tariq, A A Mubarak, Saher Saad, M Imran Jamil, S M Sohail Gilani. Quantum density functional theory studies of structural, elastic, and opto-electronic properties of ZMoO₃ (Z=Ba and Sr) under pressure[J]. 中国物理B, 2019, 28(6): 66101-066101.
[5]	张宁宁, 张玉娟, 杨宇, 张平, 葛昌纯. First-principles study of structural, mechanical, and electronic properties of W alloying with Zr[J]. 中国物理B, 2019, 28(4): 46301-046301.
[6]	简刚, 刘美瑞, 张晨, 卢杰, 晏超. Orientation dependence of elastic properties in orthorhombic Ca₃Mn₂O₇[J]. 中国物理B, 2019, 28(2): 26201-026201.
[7]	杨康, 杨亮, 艾长智, 王赵, 林仕伟. Elastic properties of anatase titanium dioxide nanotubes: A molecular dynamics study[J]. 中国物理B, 2019, 28(10): 103102-103102.
[8]	路宝坤, 王崇愚. The effects of combining alloying elements on the elastic properties of γ-Ni in Ni-based superalloy: High-throughput first-principles calculations[J]. 中国物理B, 2018, 27(7): 77104-077104.
[9]	王培达, 贾镇源, 钟玉菡, 梅华悦, 李春梅, 程南璞. Effect of pressure on the elastic properties and optoelectronic behavior of Zn₄B₆O₁₃: First-principles investigation[J]. 中国物理B, 2018, 27(5): 57101-057101.
[10]	刘雷, 易丽, 刘红, 李营, 庄春强, 杨龙星, 刘桂平. The structure and elasticity of phase B silicates under high pressure by first principles simulation[J]. 中国物理B, 2018, 27(4): 47402-047402.
[11]	何南燐, 程新路, 张红, 闫改琴, 张佳. First principles study of ceramic materials (IVB group carbides) under ultrafast laser irradiation[J]. 中国物理B, 2018, 27(3): 36301-036301.
[12]	权善玉, 张旭东, 刘聪, 姜伟. First-principles investigations on structural stability, mechanical, and thermodynamic properties of LaT₂Al₂₀ (T=Ti, V, Cr, Nb, and Ta) intermetallic cage compounds[J]. 中国物理B, 2018, 27(12): 126201-126201.
[13]	黄海铭, 姜振益, 罗时军. First-principles investigations on the mechanical, thermal,electronic, and optical properties of the defect perovskites Cs₂SnX₆ (X= Cl, Br, I)[J]. 中国物理B, 2017, 26(9): 96301-096301.
[14]	黄丹, 刘红, 侯明强, 谢梦雨, 鹿亚飞, 刘雷, 易丽, 崔月菊, 李营, 邓力维, 杜建国. Elastic properties of CaCO₃ high pressure phases from first principles[J]. 中国物理B, 2017, 26(8): 89101-089101.
[15]	吕超甲, 刘雷, 高阳, 刘红, 易丽, 庄春强, 李营, 杜建国. Structural, elastic, and vibrational properties of phase H: A first-principles simulation[J]. 中国物理B, 2017, 26(6): 67401-067401.