Chin J Mater Res  1998, Vol. 12 Issue (1): 1-19    DOI:

Current Issue | Archive | Adv Search |

COMPUTER SIMULATION OF THE MATERIALS BEHAVIOUR AT THE ELECTRONIC AND ATOMIC SCALE

HU Zhuangqi;WANG Luhong;LIU Yi (National Key Lab for RSA; Institute of Metal Research; The Chinese Academy Of Sciences; Shenyang 110015)

HU Zhuangqi;WANG Luhong;LIU Yi (National Key Lab for RSA; Institute of Metal Research; The Chinese Academy Of Sciences; Shenyang 110015). COMPUTER SIMULATION OF THE MATERIALS BEHAVIOUR AT THE ELECTRONIC AND ATOMIC SCALE. Chin J Mater Res, 1998, 12(1): 1-19.

Abstract References Related Articles Recommended Metrics Download:  PDF(1808KB)  Export:  BibTeX | EndNote (RIS)       Abstract  Advanced theoretical-computational techniques combined with the power of computers provide an understanding of matter at the electronic and atomic scale with an unprecedented level of detail and accuracy, enabling the materials design and properties predi Key words:  alloy design      discrete variational X_α method      molecular dynamics      intermetallic compound Ni-base superalloy      Received:  25 February 1998      Service E-mail this article Add to citation manager E-mail Alert RSS （） Articles by authors URL:  https://www.cjmr.org/EN/     OR     https://www.cjmr.org/EN/Y1998/V12/I1/1 1 P. Hohenberg, W.Kohn, Phys.Rev, 136, 3864(1964) 2 W.Kohn, L.J.Sham, Phys.Rev, 14O, All33(1965) 3 J.C.Slater, Phys.Rev, 81, 385(1951) 4 D.E.Ellis, G.S.Painter, Phys.Rev, BZ, 2887(1970) 5 A.Rosen, D.E.Ellis,J.Chem.Phys., 651 3629(1976) 6 C.X.Guo; DE.Ellis, Phys.Rev. B31, 5006(1985) 7 M.S.Daw, M.I.Baskes, Phys.Rev.Lett, 50; 1285(198) 8 M.S.Daw, M.I.Baskes, Phys.Rev, B29, 6443, 1984. 9 R.A.Johnson, Phys.Rev, B39, 12554(1989) 10 S.M.Foiles, Phys.Rev; B32, 3409(1985) 11 R.A.Johnson, Phys.Rev, B37, 3924(1988) 12 R.A.Johnson,J.Mater.Res., 7, 883(1992) 13 S.M.FOiles,J.B.Adams, Phys.Rev; B40, 5909(1989) 14 J.Mei,J.W.DSvenport, Phys.Rev, B46; 21(1992) 15 S.M.Foiles, M.S.Daw,J.Mater.Res.; 2; 5(1987) 16 R.A.Johnson, Phys.Rev, B37, 6121(1988) 17 J.Mei,J.W.Davenport,G.W.Fernando,Phys.Rev,B43,4653(1991) 18 D.J.Oh, R.A.Johnson,J.Mater.Res., 3, 471(1988) 19 R.AJohnson, Phil.Mag, A63, 865(1991) 20 G.M.Bhuiyan, M.Silbert, M.J.Scott, Phys.Rev, B53, 636(1996) 21 M.I.Baskes; Phys.Rev.Lett, 59; 2666(1987) 22 M.W.Finnis,J.E.Sinclair, PhiLMag, A50, 45(1984) 23 G.J.Ackland, R.Thetfordl Phil.Mag.; A56, 15(1987) 24 C.C.Matthai; D.J.Bacon, Phil.Mag.; A52, 1(1985) 25 G.J.Ackland,J.Nucl.Mater.; 152, 53(1988) 26 M.Igarashi, M.Khantha, V.Vitek, Phil.Mag, B63, 603(1991) 27 G.J.Acklandl Phil.Mag, A66, 917(1992) 28 G.J.Ackland,S.J.Wooding,DJ.Bacon,Puil.Mag,A71 553(1995) 29 SF.Tsay Phys.Rev, B50, 108(1994) 30 A.Chiba,S.Hanada,S.Watanabe Acta Metall,39,1799(1991) 31 A.Chiba, S.Hanada, S.Watanabe. Mater.Sci.Eng, A152, 108(1992) 32 A.Chiba,S.Hanada,S.Watanabe.Scripta Metall.;26,1031(1992) 33 A.Chiba, D.Shindo, S.Hanada. Acta Metall, 39, 13(1991) 34 K.Hono,A.Chiba,T.Sakurai,S.Hanada Acta Metall,40,419(1992) 35 J.R.Nicholls; R.D.Rawlings. Acta Metall., 25, 187(1977) 36 Changong Meng,Jianting Guo,Zhuangqi Hu.J.Mater.Sci Technol,10,279(1994) 37 C.G.Meng,JT.Guo,X.Y.Liu,Z.Q.Hu,Materials Letters,17,54(1993) 38 G.Lu,J.T.Guo, K.Y.Chen; Z.Q.Hu, Acta Mater, 44, 4019(1996) 39 G.Lu,J.T.Guo, Z.Q.Hu, C.G.Meng, Materials Letters, 24, 103(1995) 40 Y.Liu, K.Y.Chen, G.Lu,J.H.Zhang, Z.Q.Hu, Acta Mater, 45, 1837,(1997) 41 刘轶,第一原理研究金属间化合物和富勒材料的电子结构和能量学,博士论文,中国科学院金属研究所(1997) 42 C.GueRRET-Plecourt,Y.Le Bouar,A.Loiseau,H.Pascard,Nature,372,761(1994) 43 D.S.Xu, Y.Song, D.Li, Z.Q.Hu, Phil.Mag, A75, 1185(1997) 44 Y.Nakata, T.Tadaki, K.Shimizu, Mater Trans, JIM, 32, 580(1991) 45 Y.Nakata, T.Tadaki, K.Shimizu, MaterTrans.JIM, 32, 1120(1991) 46 T.Tadaki, Y.Nakata, K.Shimizu,J.Phys., 5, C8(1995) 47 D,S.Xu, Y.Song, D.Li, Z.Q.Hu, Acta Metall Sin.(English Letters); 8, 609(1995) 48 D.S.Xu, Y.Song, D.Li, Z.Q.Hu, Mater.Sci. & Eng, A234/236, 230(1997) 49 徐东生,李东,胡壮麒,金属学报,29;A349(1993) 50 徐东生,李东,胡壮麒,材料科学进展,7,497(1993) 51 宋岩,晶体滑移系统选择的电子结构机制,博士论文,中国科学院金属研究所(1997) 52 M. Morinaga, N.Yukawa, H.Ezaki, Phil.Mag.A, 51; 223(1985) 51, 247(1985 53 J.S.Zhang,Z.Q.Hu,Y.Murata,M.Morinaga,N.Yukawa,Metall Trans,24A,443(1993) 54 J.S.Zhang, Z.Q.Hu,Y.Murata,M.Morinaga,N.Yu kawa,Metall.Trans,24A,2451(1993) 55 王鲁红,金属及合金快速凝固过程微观结构演化的分子动力学模拟,博士论文,中国科学院金属研究所(1997) 56 K.Y.Chen, H.B.Liu, X.P.Li, Q.Y.Han, Z.QHu,J.Phys.Condens.Matter, 7, 2379(1995) 57 K.Y.Chen, H.B.Liu,X.Q.Hu,J.Phys. Condens.Matter, 7, 517(1995) 58 K.Y.Chen; H.B.Liu, Z.Q.Hu,J.Chem.Phys, 103, 1(1995) 59 K.Y.Chen, Z.Q.Hu, H.B.Liu,J.Mater.Sci. Technol, 12, 203(1996) 60 K.Y.Chen, H.B.Liu; Z.Q.Hu,J、Mater.Sci.Technol, 11, 363(1995) 61 K.Y.Chen, H.B.Liu, Z.Q.Hu, Q.C.Li, Acta Metall.Sin.(English Letters), 8, 185(1995) 62 金朝晖,液态金属及合金的理论计算研究,博士论文,中国科学院金属研究所(1996) 63 刘洪波,液态合金微观结构及热力学性质分子动力学模拟,博士论文,哈尔滨工业大学(1996) 64 H.B.Liu, K.Y.Chen, Y.D.Gong, G.Y.An, Z.Q.Hu, in 3rd Pacific Rim Intern. Conf On Modeling of Castingand Solidification Processes,edited by Liu Baicheng and Jing Tao,(International Academic Publishers,1996) p.456 65 Z.H.Jin, K.Y.Chen, K.Lu, ZQ.Hu,J.Phys.Condens. Matter, 8, 8105(1996) 66 李小平,液态金属若干热力学性质研究及液态和过冷液态结构分子动力学模拟,博士论文,北京科技大学(1995) 67 F.F.Abraham,J.Chem.Phys, 72, 359(1980)& [1] SUN Yi, HAN Tongwei, CAO Shumin, LUO Mengyu. Tensile Properties of Fluorinated Penta-Graphene[J]. 材料研究学报, 2022, 36(2): 147-151. [2] SHI Yuanji, CHEN Xianbing, WU Xiujuan, WANG Hongjun, GUO Xunzhong, LI Junwan. Deformation Mechanism of Nanoscale Polycrystalline α-Silicon Carbide Based on Molecular Dynamics Simulation[J]. 材料研究学报, 2020, 34(8): 628-634. [3] CHAI Weihong, WANG Yan'en, WEI Qinghua, YANG Mingming, LI Xinpei, WEI Shengmin. Molecular Dynamics Study on Bonding Mechanism of 3D Printing of Bone Scaffolds[J]. 材料研究学报, 2016, 30(8): 568-574. [4] Xinlong ZHOU,Zuliang LIU,Xiaoming WANG,Yu ZHENG,Qunrong SHI. Thermal Decomposition Behaviour of ANPyO at High Temperature by Molecular Dynamics Simulation[J]. 材料研究学报, 2016, 30(12): 940-946. [5] Yanen WANG,Qinghua WEI,Mingming YANG,Shengmin WEI. Molecular Dynamics Simulation of Mechanical Properties and Surface Interaction for HA/NBCA[J]. 材料研究学报, 2014, 28(2): 133-138. [6] YANG Yi LI Geping WU Songquan LI Yulan YANG Ke. Progress in Research of Gum Metal[J]. 材料研究学报, 2011, 25(1): 1-6. [7] HAN Tongwei HE Pengfei WANG Jian ZHENG Bailin. Molecular dynamics simulation of  β--SiC nanowire under uniaxial tension[J]. 材料研究学报, 2009, 23(4): 337-342. [8] ;. Mechanical characters of compressed C{n} and endohedral M@C{60} fullerene molecules[J]. 材料研究学报, 2004, 18(6): 647-653. [9] SHA Xianwei; ZHANG Xiumu; LI Yiyi (Institute of Metal Research; Chinese Academy of Sciences). MOLECULAR DYNAMICS STUDY ON NiAl STRESS INDUCED MARTENSITE[J]. 材料研究学报, 1997, 11(3): 280-286. [10] LENG Yongsheng;HU Yuanzhong; ZHENG Linqing; YANG Guiping (Tsinghua University North China University of Technology). MICRO-MECHANISMS OF ELASTO-PLASTIC CONTACT FOR CRYSTALS[J]. 材料研究学报, 1997, 11(3): 267-274. [11] HU Yuanzhong; WANG Hui; GUO Yan; ZOU Kun; ZHENG Lin qing (The State Key Laboratory of Tribology; Tsinghua University; Beijing 100084). MOLECULAR DYNAMICS SIMULATION OF NANO-SCALE LIQUID LUBRICATING FILMS──Ⅰ.Simulation results for the fluid with spherical molecule[J]. 材料研究学报, 1997, 11(2): 131-136. [12] LI Xiaoping; HAN Qiyong (University of Science and Technology Beijing)LIU Hongbo; CHEN Kuiying; HU Zhuangqi (State Key Lab. of RAS.; Institute of Metal Research; Chinese Academy of Sciences)(Correspondent:Dep.of Physical Chemistry of Metallurgy;University. MOLECULAR DYNAMICS SIMULATION OF RAPID SOLIDIFICATION PROCESS FOR Al BY USING EAM[J]. 材料研究学报, 1996, 10(4): 368-372. [13] WANG Guijin WU Baorong (Central Iron and Steel Research Institute;Ministry of Metallurgical Industry). ALLOY DESIGN AND COMPUTER SIMULATIONS OF PHASE TRANSFORMATIONS AND CRYSTAL DEFECTS[J]. 材料研究学报, 1989, 3(2): 97-104. No Suggested Reading articles found! Viewed Full text Abstract Cited   Shared      Discussed