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Chin. Phys. B, 2021, Vol. 30(8): 080204    DOI: 10.1088/1674-1056/abff22
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Effect of the potential function and strain rate on mechanical behavior of the single crystal Ni-based alloys: A molecular dynamics study

Qian Yin(尹倩)1, Ye-Da Lian(连业达)1,†, Rong-Hai Wu(巫荣海)1,‡, Li-Qiang Gao(高利强)1, Shu-Qun Chen(陈树群)2, and Zhi-Xun Wen(温志勋)1
1 School of Mechanics, Civil Engineering and Architecture, Northwestern Polytechnical University, Xi'an 710129, China;
2 Key Laboratory of Advanced Functional Materials, Education Ministry of China, Beijing University of Technology, Beijing 100124, China
Abstract  Molecular dynamics has been widely used to study the fundamental mechanism of Ni-based superalloys. However, the effect of the potential function and strain rate on mechanical behavior has rarely been mentioned in the previous molecular dynamics studies. In the present work, we show that the potential function of molecular dynamics can dramatically influence the simulation results of single crystal Ni-based superalloys. The microstructure and mechanical behavior of single crystal Ni-based superalloys under four commonly used potential functions are systematically compared. A most suitable potential function for the mechanical deformation is critically selected, and based on it, the role of strain rate on the mechanical deformation is investigated.
Keywords:  defects      intermetallic alloys and compounds      microstructure      simulation and modeling  
Received:  05 March 2021      Revised:  08 May 2021      Accepted manuscript online:  08 May 2021
PACS:  02.70.Ns (Molecular dynamics and particle methods)  
  61.50.-f (Structure of bulk crystals)  
  61.72.Nn (Stacking faults and other planar or extended defects)  
  61.72.Lk (Linear defects: dislocations, disclinations)  
Fund: Project supported by National Science and Technology Major Project of China (Grant No. 2017-IV-0003-0040), Fundamental Research Funds for the Central Universities in NWPU, China (Grant No. 31020180QD088), the National Natural Science Foundation of China (Grant Nos. 12002275 and 51904015), the Natural Science Foundation of Shaanxi Province, China (Grant No. 2020JQ-125), and General Program of Science and Technology Development Project of Beijing Municipal Education Commission, China (Grant No. KM202010005008).
Corresponding Authors:  Ye-Da Lian, Rong-Hai Wu     E-mail:  lianyeda@nwpu.edu.cn;ronghai.wu@nwpu.edu.cn

Cite this article: 

Qian Yin(尹倩), Ye-Da Lian(连业达), Rong-Hai Wu(巫荣海), Li-Qiang Gao(高利强), Shu-Qun Chen(陈树群), and Zhi-Xun Wen(温志勋) Effect of the potential function and strain rate on mechanical behavior of the single crystal Ni-based alloys: A molecular dynamics study 2021 Chin. Phys. B 30 080204

[1] Tominaga J, Sumi S and Awano H 2020 Appl. Phys. Express 13 075503
[2] Ko W S, Choi W S, Xu G L, Choi P P, Lkeda Y and Grabowski B 2021 Acta Mater. 202 331
[3] Maekawa Y, Sasaoka K and Yamamoto T 2019 Appl. Phys. Express 12 115001
[4] Bryukhanov I A 2020 Int. J. Plasticity 135 102834
[5] Kunugi R, Nakagawa N and Watanabe T 2017 Appl. Phys. Express 10 031501
[6] Gong W B, Geng H Y, Qu S X and Lu W B 2017 Appl. Phys. Express 10 105001
[7] An M R, Su M J, Deng Q, Song H Y, Wang C and Shang Y 2020 Chin. Phys. B 29 46201
[8] Wen Z X, Zhang Y M, Li Z W and Yue Z F 2018 Aerosp. Sci. Technol. 82 119
[9] Wen Z X, Pei H Q, Yang H, Wu Y W and Yue Z F 2018 Int. J. Fatigue 111 243
[10] Li L, He K, Sun S Y, Yang W Z, Yue Z F and Wan H 2020 Tribol. Lett. 68 26
[11] Xia W S, Zhao X B, Yue L and Zhang Z 2020 J. Mater. Sci. Technol. 44 76
[12] Yashiro K, Naito M, and Tomita Y 2002 Int. J. Mech. Sci. 44 1845
[13] Aihara T, Kaneko R and Kawazoe Y 2001 Mater. Trans. 42 425
[14] Li Y L, Wu W P and Ruan Z G 2016 Acta Metall. Sin. 29 1
[15] Li N L, Wu W P and Nie K 2018 Phys. Lett. A 382 1361
[16] Chen B, Wu W P and Chen M X 2021 Acta Mech. Solida Sin. 34 79
[17] Bitzek E, Brandl C, Derlet P M and Swygenhoven H V 2008 Phys. Rev. Lett. 100 235501
[18] Zhu T and Wang C Y 2005 Phys. Rev. B 72 014111
[19] Rodary E, Rodney D, Proville L, Bréchet Y and Martin G 2004 Phys. Rev. B 70 054111
[20] Wang J P, Liang J W, Wen Z X and Yue Z F 2019 Comp. Mater. Sci. 160 245
[21] Amodeo J, Begau C and Bitzek E 2014 Mater. Res. Lett. 2 140
[22] Reddy K V and Pal S 2018 Mol. Simulat. 44 1393
[23] Chamani M, Farrahi G H and Movahhedy M R 2016 Comp. Mater. Sci. 112 175
[24] Wu R H, Zhao Y S, Yin Q, Wang J P, Ai X and Wen Z X 2021 J. Alloys Compd. 855 157355
[25] Plimpton S 1995 J. Comput. Phys. 117 1
[26] Stukowski A 2010 Modelling Simul. Mater. Sci. Eng. 18 085001
[27] Kelchner L 1998 Phys. Rev. B 58 11085
[28] Mishin Y, Mehl M J and Papaconstantopoulos D A 2002 Phys. Rev. B 65 224114
[29] Pun G P and Mishin Y 2009 Philosophical Magazine 89 3245
[30] Angelo J E, Moody N R and Baskes M I 1995 Modelling Simul. Mater. Sci. Eng. 3 289
[31] Du J P, Wang C Y and Yu T 2012 Modelling Simul. Mater. Sci. Eng. 21 015007
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[1] Zhao He-ping, Liu Zheng-you, Liu You-yan. ANALYSIS OF PARTICLE-PARTICLE FORCES IN ELECTRORHEOLOGICAL FLUIDS[J]. Chin. Phys., 2001, 10(1): 35 -39 .
[2] Dong Shun-le, Li Qi, Wang Yan. NEUTRON SCATTERING AND LATTICE DYNAMICAL STUDIES OF THE HIGH-PRESSURE PHASE ICE (I)[J]. Chin. Phys., 2001, 10(10): 951 -957 .
[3] T. K. Kwok, P. K. Chu, Zhang Tao, I. G. Brown. THE INFLUENCE OF ELECTRON OSCILLATION ON PLASMA TRANSPORT THROUGH A MAGNETIC DUCT[J]. Chin. Phys., 2001, 10(4): 320 -323 .
[4] Pan Wei-Yan, Li Kai. Dyadic Green's function for an unbounded gyroelectric chiral medium in cylindrical coordinates[J]. Chin. Phys., 2002, 11(12): 1245 -1248 .
[5] Wei En-Bo, Tian Ji-Wei, Song Jin-Bao. A theory of nonlinear AC response in coated composites[J]. Chin. Phys., 2004, 13(3): 388 -392 .
[6] Sheng Yue-Biao, Li Jing, Ma Bao-Liang, Wang Wei. Functional structures and folding dynamics of two peptides[J]. Chin. Phys., 2005, 14(11): 2365 -2369 .
[7] Kou Zhi-Qi, Di Nai-Li, Lu Yi, Ma Xiao, Li Qing-An, Cheng Zhao-Hua. Local structural distortion and magnetotransport properties of Nd0.5Pb0.5-xSrx (Mn, Fe)O3[J]. Chin. Phys., 2005, 14(2): 311 -316 .
[8] Gao Tie-Gang, Chen Zeng-Qiang, Chen Guan-Rong, Yuan Zhu-Zhi. Finite-time control of chaotic systems with nonlinear inputs[J]. Chin. Phys., 2006, 15(6): 1190 -1195 .
[9] Li Zhi-Gang, Long Shi-Bing, Liu Ming, Wang Cong-Shun, Jia Rui, Lv Jin, Shi Yi. Charge storage characteristics of hydrogenated nanocrystalline silicon film prepared by rapid thermal annealing[J]. Chin. Phys., 2007, 16(3): 795 -798 .
[10] Jiang Zhou-Ting, Zhang Lin-Xi, Sun Ting-Ting, Wu Tai-Quan. Statistical interior properties of globular proteins[J]. Chin. Phys. B, 2009, 18(10): 4580 -4590 .