由于传统材料科学面临着研究对象的复杂性及新的实验手段和仪器难以满足研究条件等问题,计算材料学用于研究复杂材料和材料设计受到重视.本文针对材料研究的发展趋势,介绍了计算材料学的研究范畴及材料设计的基本思想.然后,介绍了用计算材料学进行材料设计的理论依据、研究方法、结构分析技术等相关内容.还列举了计算材料学的一些应用成果.
参考文献
| [1] | Hohenberg H;Kohn W .[J].Physical Review B,1964,136:3864. |
| [2] | Kohn W;Sham K J .[J].Physical Review A,1965,140:1133. |
| [3] | Palummo M;Reining L Ballone .First principle simulations[J].Journal de Physique,1993,3:1955-1964. |
| [4] | Laasonen K .ab initio molecular dynamics[J].Materials Science Forum,1994,155-156:149-164. |
| [5] | Sutton A P;Finnis M W;Pettifor D G .The tight-binding bond model[J].Journal of Physics,1988,C21:35-66. |
| [6] | Daw M S;Baskes M I .[J].Physical Review Letters,1983,50(17):1285-1288. |
| [7] | Daw M S;Baskes M I .[J].Physical Review B,1984,29(12):6443-6453. |
| [8] | Tonokawa T.;Fukushima T. .Simulation of Martensitic Transformation Process in a Small Model Crystal[J].Materials transactions,1996(6):1298-1303. |
| [9] | Y. SHAO;P.C. CLAPP;J.A. RIFKIN .Molecular Dynamics Simulation of Martensitic Transformations in NiAl[J].Metallurgical and Materials Transactions, A. Physical Metallurgy and Materials Science,1996(6):1477-1489. |
| [10] | Smith R W;Was G S .Application of molecular dynamics to the study of hydrogen embrittlement in Ni-Cr-Fe alloys[J].Physical Review,1989,40(15):10322-10336. |
| [11] | Mae K;Kyuno K;Yamamoto R .Computer simulation of the surfactant by modified embedded atom method(MEAM)[J].Computational Materials Science,1996,1(06):225-230. |
| [12] | Deng D;Argon A S;Yip S .Simulation of plastic deformation in a 2-dimensional atomic glass by molecular dynamics[J].Philosophical Transactions of the Royal Society of London Series A Mathematical and Physical Sciences,1989,A329:613-640. |
| [13] | Lutsko J F;Wolf D;Phillpot S R .Molecular-dynamics study of lattice-defect-nucleated melting in metals using an embedded-atommethod potential[J].Physical Review B,1989,40:2841-2855. |
| [14] | Ungar P J;Halicioglu T;Tiller W A .Free energies,structures,and diffusion of point defects in Si using an empirical potential[J].Physical Review B,1994,50:7344-7357. |
| [15] | Chenung K S;Yip S.A molecular-dynamics simulation of crack-tip exension:the brittle-to-ductile transition[J].Modelling and Simulation in Materials Science and Engineering,1994(02):865-892. |
| [16] | Meyer H A.Symposium on Monte Carlo Methods[M].New York:Wiley,1956 |
| [17] | Khachaturyan A G.Theory of Structure Transformations in Solids[M].New York:John Wiley & Sons Inc,1983:408. |
| [18] | Polatoglou H M .The[001]antiphase boundaries at the order-disorder transition of Cu3Au[J].Materials Science and Engineering,1996,B37:177-180. |
| [19] | F. SOISSON;A. BARBU;G. MARTIN .MONTE CARLO SIMULATIONS OF COPPER PRECIPITATION IN DILUTE IRON-COPPER ALLOYS DURING THERMAL AGEING AND UNDER ELECTRON IRRADIATION[J].Acta materialia,1996(9):3789-3800. |
| [20] | J. M. HYDE;M. K. MILLER;M. G. HETHERINGTON;A. CEREZO;G. D. W. SMITH;C. M. ELLIOTT .SPINODAL DECOMPOSITION IN Fe-Cr ALLOYS: EXPERIMENTAL STUDY AT THE ATOMIC LEVEL AND COMPARISON WITH COMPUTER MODELS—Ⅲ. DEVELOPMENT OF MORPHOLOGY[J].Acta Metallurgica et Materialia,1995(9):3415-3426. |
| [21] | Saito Y;Enomoto M .Monte Carlo simulation of grain growth[J].ISIJ International,1992,32:267-274. |
| [22] | Udler D;Seidman D N .Atomic scale simulations of solute-atom segregation at grain boundaries in binary FCC alloys[J].Materials Science Forum,1994,155-156:189-208. |
| [23] | 胡明娟;潘健生;李兵 等.界面条件剧变的淬火过程三维温度场的计算机模拟[J].金属热处理学报,1996,17:90-97. |
| [24] | Buchmary B;Kirkaldy S J.[J].Journal of Heat Treating,1990(08):127-136. |
| [25] | Ju D Y;Sahashi M;Omori T.Residual stresses and distortion of a ring in quenching-tempering process based on metallethermon-mechanics[A].Cleveland,ASM Inter.The Materials Information Society,1996:349-355. |
| [26] | Chen Xiao.Modelling and simulation of gas quenching[A].Melbourne,1994:11-14. |
| [27] | Tsay S F;Wang S .Anomalies in the liquid structure of Cu metal[J].Physical Review B,1994,50(01):108. |
| [28] | [J].Nano-Structured Materials,1993,3(1/6):479-498. |
| [29] | Morinaga M;Ynkawa N;Ezaki H .[J].Philosophical Magazine A:Physics of Condensed Matter:Structure,Defects and Mechanical Properties,1985,A51:223,247. |
| [30] | Zhang J S;Hu Z Q;Murata Y et al.[J].Metallurgical and Materials Transactions A:Physical Metallurgy and Materials Science,1993,24:2443-2464. |
| [31] | Gandin M;Rappz J .[J].MRS Bulletin,1994,XIV(01):20-24. |
| [32] | 郭俊梅,邓德国.钯的熔化结晶及玻璃转化的分子动力学模拟[J].贵金属,1996(02):1-8. |
| [33] | 郭俊梅,邓德国.钯在一级相变和玻璃转变过程中的拓扑结构[J].贵金属,1996(03):1-9. |
| [34] | Xu D S;Song Y;Li D et al.[J].Philosophical Magazine A:Physics of Condensed Matter:Structure,Defects and Mechanical Properties,1997,A75:1185. |
| [35] | Nakata Y;Tadaki T;Shimizu K .[J].MATERIALS TRANSACTIONS,1991,32:580,1120. |
| [36] | Tadaki T;Nakata Y;Shimizu K.[J].Journal of Physics,1995(05):C8. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%