Chen's lattice inversion embedded-atom method for Ni–Al alloy

doi:10.1088/1674-1056/21/11/113401

中国物理B ›› 2012, Vol. 21 ›› Issue (11): 113401-113401.doi: 10.1088/1674-1056/21/11/113401

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Chen's lattice inversion embedded-atom method for Ni–Al alloy

张川晖, 黄烁, 申江, 陈难先

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

收稿日期:2012-05-21 修回日期:2012-07-03 出版日期:2012-10-01 发布日期:2012-10-01
基金资助:
Project supported by the National Basic Research Program of China (Grant No. 2011CB606401).

Chen's lattice inversion embedded-atom method for Ni–Al alloy

Zhang Chuan-Hui (张川晖), Huang Shuo (黄烁), Shen Jiang (申江), Chen Nan-Xian (陈难先 )

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

Received:2012-05-21 Revised:2012-07-03 Online:2012-10-01 Published:2012-10-01
Contact: Zhang Chuan-Hui E-mail:ym23_24@yahoo.com.cn
Supported by:
Project supported by the National Basic Research Program of China (Grant No. 2011CB606401).

摘要/Abstract

摘要： The structural properties, the enthalpies of formation, and the mechanical properties of some Ni-Al intermetallic compounds (NiAl, Ni₃Al, NiAl₃, Ni₅Al₃, Ni₃Al₄) are studied by using Chen's lattice inversion embedded-atom method (CLI-EAM). Our calculated lattice parameters and cohesive energies of Ni-Al compounds are consistent with the experimental and the other EAM results. The results of enthalpy of formation indicate a strong chemical interaction between Ni and Al in the intermetallic compounds. Through analyzing the alloy elastic constants, we find that all the Ni-Al intermetallic compounds discussed are mechanically stable. The bulk moduli of the compounds increase with the increasing Ni concentration. Our results also suggest that NiAl, Ni₃Al, NiAl₃, and Ni₅Al₃ are ductile materials with lower ratios of shear modulus to bulk modulus; while Ni₃Al₄ is brittle with a higher ratio.

关键词: embedded-atom method, lattice inversion, NiAl alloy, mechanical property

Abstract: The structural properties, the enthalpies of formation, and the mechanical properties of some Ni-Al intermetallic compounds (NiAl, Ni₃Al, NiAl₃, Ni₅Al₃, Ni₃Al₄) are studied by using Chen's lattice inversion embedded-atom method (CLI-EAM). Our calculated lattice parameters and cohesive energies of Ni-Al compounds are consistent with the experimental and the other EAM results. The results of enthalpy of formation indicate a strong chemical interaction between Ni and Al in the intermetallic compounds. Through analyzing the alloy elastic constants, we find that all the Ni-Al intermetallic compounds discussed are mechanically stable. The bulk moduli of the compounds increase with the increasing Ni concentration. Our results also suggest that NiAl, Ni₃Al, NiAl₃, and Ni₅Al₃ are ductile materials with lower ratios of shear modulus to bulk modulus; while Ni₃Al₄ is brittle with a higher ratio.

Key words: embedded-atom method, lattice inversion, NiAl alloy, mechanical property

中图分类号: (Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)

34.20.-b

61.66.Dk (Alloys ) 62.20.-x (Mechanical properties of solids)

张川晖, 黄烁, 申江, 陈难先 . Chen's lattice inversion embedded-atom method for Ni–Al alloy[J]. 中国物理B, 2012, 21(11): 113401-113401.

Zhang Chuan-Hui (张川晖), Huang Shuo (黄烁), Shen Jiang (申江), Chen Nan-Xian (陈难先 ). Chen's lattice inversion embedded-atom method for Ni–Al alloy[J]. Chin. Phys. B, 2012, 21(11): 113401-113401.

参考文献 53

[1]	Moverare J J, Johansson S and Reed R C 2009 Acta Mater. 57 2266
[2]	Wang J, Shang S L, Wang Y, Mei Z G, Liang Y F, Du Y and Liu Z K 2011 Calphad 35 562
[3]	Curtarolo S, Morgan D and Ceder G 2005 Calphad 29 163
[4]	Shi D M, Wen B, Melnik R, Yao S and Lia T J 2009 J. Solid State Chem. 182 2664
[5]	Zhang C L, Han P D, Li J M, Chi M, Yan L Y, Liu Y P, Liu X G and Xu B S 2008 J. Phys. D: Appl. Phys. 41 095410
[6]	Zhang Y X, Wang J C, Yang Y J, Yang G C and Zhou R H 2009 Chin. Phys. B 18 4407
[7]	Fan T Y and Li W 2011 Chin. Phys. B 20 036101
[8]	Yu S, Wang C Y and Yu T 2007 Acta Phys. Sin. 56 3212 (in Chinese)
[9]	Xiang Z D, Zeng D, Zhu C Y, Wu D J and Datta P K 2011 Corros. Sci. 53 3426
[10]	Kataeva N V, Kositsyn S V and Valiullin 2006 Mater. Sci. Eng. A 438-440 312
[11]	Chen D, Chen G L and Ni S 2008 J. Alloy Comp. 457 292
[12]	Li C, Hou J and Zhao F G 2012 Mater. Lett. 68 255
[13]	Major B 2005 Sol. Stat. Phen. 101-102 181
[14]	Chen N X 1990 Phys. Rev. Lett. 64 1193
[15]	Zhang W Q, Xie Q, Zhao X D and Chen N X 1998 Science in China A 28 183
[16]	Finnis M W and Sinclair J E 1984 Philos. Mag. A 50 45
[17]	Zhang S and Chen N X 2002 Phys. Rev. B 66 064106
[18]	Long Y, Chen N X and Zhang W Q 2005 J. Phys.: Condens. Matter 17 2045
[19]	Chen N X, Shen J and Su X P 2001 J. Phys.: Condens. Matter 13 2727
[20]	Cai J, Hu X Y and Chen N X 2005 J. Phys. Chem. Sol. 66 1256
[21]	Qian P, Liu J L, Hu Y W, Bai L J and Shen J 2010 Chin. Phys. B 19 126001
[22]	Qian P, Liu J L and Hu Y W 2011 Chin. Phys. B 20 076104
[23]	Zhang C H, Han J J, Huang S and Shen J 2011 Adv. Mater. Res. 320 415
[24]	Morse P M 1929 Phys. Rev. 34 57
[25]	Daw M S and Baskes M I 1983 Phys. Rev. Lett. 50 1285
[26]	Daw M S and Baskes M I 1984 Phys. Rev. B 29 6443
[27]	Banerjea A and Smith J R 1988 Phys. Rev. B 37 6632
[28]	Norskov J K and Lang N D 1980 Phys. Rev. B 21 2131
[29]	Rose J H, Smith J R, Guinea F and Ferrante J 1984 Phys. Rev. B 29 2963
[30]	Anderson O L 1963 J. Phys. Chem. Soli. 24 909
[31]	Zhang B W, Hu W Y and Su X L 2003 Theory of Embedded Atom Method and Its Application to Materials Science-Atomic Scale Materials Design Theory (Hunan: Hunan University Press)
[32]	Mishin Y, Mehl M J and Papaconstantopoulos D A 2002 Phys. Rev. B 65 224114
[33]	Khadikikar P, Locci I, Vedula K and Michal G 1993 Met. Trans. A 24 83
[34]	Liu Y P 2004 Termodynamics Properties and Point Defects of Intermetallics of Al Binary Alloys (Guangxi: Guangxi University)
[35]	Yu S, Wang C Y, Yu T and Cai Jun 2007 Physica B 396 138
[36]	Villars P and Calvert L 1997 Pearson's Handbook Desk Edition: Crystallographic Data for Intermetallic Phases (Materials Park: ASM International)
[37]	Hultgren R, Desai P D, Hawkins D T, Gleiser N and Kelly K K 1973 Selected Values of Thermodynamic Properties of Binary Alloys (Materials Park: ASM International)
[38]	Eskov V M, Samokhval V V and Vecher A A 1974 Russian Metallurgy 2 118
[39]	Rzyman K and Moser Z 2004 Prog. Mater. Sci. 49 581
[40]	Ren X, Otsuka K and Kogachi M 1999 Scr. Mater. 41 907
[41]	Brandes E A 1983 Smithells Metals Reference Book (London: Butterworths)
[42]	Farkas D, Mutasa B and Ternes K 1995 Modelling Simul. Mater. Sci. Eng. 3 201
[43]	Rusovic N and Warlimont H 1977 Physica Status Solidi A 44 609
[44]	Wasilewski R J 1966 Trans. TMS AIME 236 455
[45]	Dickson R W, Wachtman J B and Copley S M 1969 J. Appl. Phys. 40 2276
[46]	Prikhodko S V, Carnes J D, Isaak D G, Yang H and Ardell A J 1999 Metall. Mater. Trans. A 30 2403
[47]	Nye J F 1985 Physical Properties of Crystals (Oxford: Oxford University)
[48]	Beckstein O, Klepeis J E, Hart G L W and Pankratov O 2001 Phys. Rev. B 63 134112
[49]	Haines J, Leger J M and Bocquillon G 2001 Annu. Rev. Mater. Res. 31 1
[50]	Pugh S F 1954 The Philosophical Magazine 45 823
[51]	Gaydosh D J, Jech R W and Titran R H 1985 J. Mater. Sci. Lett. 4 138
[52]	Otto J W, Vassiliou J K and Frommeyer G 1997 J. Mater. Res. 12 3106
[53]	Goto T, Sasaki T and Hirose Y 1999 JCPDS-International Centre for Diffraction Data 518

Chen's lattice inversion embedded-atom method for Ni–Al alloy

Chen's lattice inversion embedded-atom method for Ni–Al alloy

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 53

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Shiheng Cui(崔世恒), Huashan Liu(刘华山), and Hailong Peng(彭海龙). Spatial correlation of irreversible displacement in oscillatory-sheared metallic glasses[J]. 中国物理B, 2022, 31(8): 86108-086108.
[2]	Wei-Yuan Luo(罗韦媛), Wen-Feng Sun(孙文丰), Bo Li(黎波), Xia Xiang(向霞), Xiao-Long Jiang(蒋晓龙),Wei Liao(廖威), Hai-Jun Wang(王海军), Xiao-Dong Yuan(袁晓东),Xiao-Dong Jiang(蒋晓东), and Xiao-Tao Zu(祖小涛). Surface defects, stress evolution, and laser damage enhancement mechanism of fused silica under oxygen-enriched condition[J]. 中国物理B, 2022, 31(5): 54214-054214.
[3]	Qi-Xin Xiao(肖启鑫), Zhao-Yang Hou(侯兆阳), Chang Li(李昌), and Yuan Niu(牛媛). Mechanical property and deformation mechanism of gold nanowire with non-uniform distribution of twinned boundaries: A molecular dynamics simulation study[J]. 中国物理B, 2021, 30(5): 56101-056101.
[4]	王佳怡, 宋海洋, 安敏荣, 邓琼, 李玉龙. Balancing strength and plasticity of dual-phase amorphous/crystalline nanostructured Mg alloys[J]. 中国物理B, 2020, 29(6): 66201-066201.
[5]	李君, 徐爽, 张金咏, 刘立胜, 刘齐文, 佘武昌, 傅正义. Ab initio study on the anisotropy of mechanical behavior and deformation mechanism for boron carbide[J]. 中国物理B, 2017, 26(4): 47101-047101.
[6]	Nazia Erum,Muhammad Azhar Iqbal. First principles investigation of protactinium-based oxide-perovskites for flexible opto—electronic devices[J]. 中国物理B, 2017, 26(4): 47102-047102.
[7]	张强, 李克伟, 范庆霞, 夏晓刚, 张楠, 肖卓建, 周文斌, 杨丰, 王艳春, 刘华平, 周维亚. Performance improvement of continuous carbon nanotube fibers by acid treatment[J]. 中国物理B, 2017, 26(2): 28802-028802.
[8]	乔吉超, Q Wang, D Crespo, 杨勇, J M Pelletier. Secondary relaxation and dynamic heterogeneity in metallic glasses: A brief review[J]. 中国物理B, 2017, 26(1): 16402-016402.
[9]	周子聪, Béla Joós. Effect of a force-free end on the mechanical property of a biopolymer–A path integral approach[J]. 中国物理B, 2016, 25(8): 88701-088701.
[10]	杨萌, 徐建刚, 宋海洋, 张云光. Effects of tilt interface boundary on mechanical properties of Cu/Ni nanoscale metallic multilayer composites[J]. 中国物理B, 2015, 24(9): 96202-096202.
[11]	周子聪, 林方庭, 陈柏翰. Stretching instability of intrinsically curved semiflexible biopolymers: A lattice model approach[J]. 中国物理B, 2015, 24(2): 28701-028701.
[12]	贾崇林, 葛昌纯, 夏敏, 谷天赋. Spray forming and mechanical properties of a new type powder metallurgy superalloy[J]. 中国物理B, 2015, 24(11): 118107-118107.
[13]	杜俊平, 王崇愚, 于涛. The ternary Ni–Al–Co embedded-atom-method potential for γ/γ’ Ni-based single-crystal superalloys：Construction and application[J]. 中国物理B, 2014, 23(3): 33401-033401.
[14]	李维娜, 薛建明, 王建祥, 段慧玲. Mechanical properties of self-irradiated single-crystal copper[J]. 中国物理B, 2014, 23(3): 36101-036101.
[15]	黄烁, 张川晖, 孙婧, 申江. The influence of 3d-metal alloy additions on the elastic and thermodynamic properties of CuPd₃[J]. 中国物理B, 2013, 22(8): 83401-083401.