计算机计算技术和量子理论等领域的发展，使材料信息数据系统、热力学方法、分子轨道量子理论乃至神经网络方法、拓扑几何学都应用于材料设计中.采用计算方法进行材料设计具有经济、高效及预测功能的特点，该方法将成为材料设计发展的重要新趋势.
参考文献
| [1] | Villars P.;Iwata S.;Onodera N. .The Linus Pauling file (LPF) and its application to materials design[J].Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics,1998(1):1-7. |
| [2] | CHELIKOWSKY J R.Encydopedia of applied physics[M].,1991 |
| [3] | Xie Y;QIAO Z .Thermodynamic reoptimization of the Ag-Sn system[J].Phase Equilibria,1996,17(03):208-250. |
| [4] | T.-M. KORHONEN;J.K. KIVILAHTI .Thermodynamics of the Sn-In-Ag Solder System[J].Journal of Electronic Materials,1998(3):149-158. |
| [5] | SEUNG WOOK YOON;JEONG RYONG SOLH;HYUCK MO LEE .THERMODYNAMICS-AIDED ALLOY DESIGN AND EVALUATION OF Pb-FREE SOLDER, Sn-Bi-In-Zn SYSTEM[J].Acta materialia,1997(3):951-960. |
| [6] | 路琼华;朱裕贞;苏小云.工科无机化学[M].上海:华东化工学院出版社,1998 |
| [7] | 廖沐真;吴国昆;刘洪霖.量子化学从头计算方法[M].北京:清华大学出版社,1984 |
| [8] | Ceder G .The design of a Li-cathode materials for solid polymer electrolyte batteries[OL].http//burgaz.mit.edu/papers/data.html,1997. |
| [9] | Isono Y;KISHIMOTO H;Tanaka T .Evaluation of mechanical and thermal properties of cubic boron nitride by ab-initio calculation[J].Material Scientific Research International,1998,4(01):39-44. |
| [10] | P. A. Sterne;J. van EK;R. H. Howell .Electronic structure calculations of vacancies and their influence on materials properties[J].Computational Materials Science,1998(1/4):306-313. |
| [11] | Ceder G .Ab-initio prediction of structure and properties of complex oxides[OL].http://burgaz.mit.edu/papers/data.html,1997. |
| [12] | Ceder G .Prediction of structure and defect energies at grain boundaries in oxides[OL].http//burgaz.mit.edu/papers/data.html,1997. |
| [13] | FERRIS K F;WANG L Q .Electronic structure calculations of small molecule adsorbates on (110) and (100) TiO2[J].Journal of Vacuum Science and Technology,1998,A16(03):1790-1793. |
| [14] | A. Esteve;M. Djafari Rouhani;D. Esteve .First principle calculation of oxygen adsorption on a (1 0 0) silicon surface - First stages of the thermal oxidation[J].Computational Materials Science,1998(1/4):94-98. |
| [15] | TAKEUCHI N .First-principle calculations on Si (111)[J].Journal of Vacuum Science and Technology,1998,A16(03):1790-1793. |
| [16] | I. A. Abrikosov;A. V. Ruban;B. Johansson;H. L. Skriver .Total energy calculations of random alloys: Supercell, Connolly-Williams, and CPA methods[J].Computational Materials Science,1998(1/4):302-305. |
| [17] | Ceder G .Accurate predictation of alloy phase diagrams: the contribution of the vibrational free energy[OL].http//burgaz.mit.edu/papers/data.html,1997. |
| [18] | COLONET C;PASTUREL A .Ab-initio calculation of thermodynamic data an phase diagram of binary transition metal based alloys[J].Phase Equilibria,1994,15(03):330-337. |
| [19] | 唐敖庆.量子化学[M].北京:科学出版社,1982 |
| [20] | 李俊清;河天敬;王俭.物质结构导论[M].合肥:中国科学技术大学出版社,1990 |
| [21] | NOMIYA R;YUKAWA H;MORINAGA M et al.An electronic approach to the prediction of the mechanical properties of magnesium alloys[J].Journal of Alloys and Compounds,1994,215:315-323. |
| [22] | Morinaga M;NASU S;JSAITO H A et al.Alloying effect on the electronic structure of aluminum[J].Journal of Physics:Condensed Matter,1991,3:6817-6828. |
| [23] | Morinaga M;KAMADO S .An electronic approach to the prediction of the mechanical properties of aluminum alloys[J].Modelling and Simulation in Materials Science and Engineering,1993,1:151-164. |
| [24] | Morinaga M;NINOMIGA R .An approach to alloy design with the aid of a molecular orbital theory[J].Transactions Mat Soc Jpn,1994,A16:195-199. |
| [25] | Ohba F;Matsunaga K;Tanaka I et al.Electronic structure calculation of ZnO surface[R].Papers of DV-Xα Seminar in Japan,1996. |
| [26] | Takahashi Y;YUKAWA H;MORINAGA M .Alloying effects on the electronic structure of Mg2Ni intermetallic hydride[J].Journal of Alloys and Compounds,1996,242:98-107. |
| [27] | Itsumi Y.A preliminary study for prediction of electrical resistivities and solid solution hardening of binary Cu alloys using DV- Xα Method[J].DV-Xα Seminar in Japan,1996:68-71. |
| [28] | ITSUMI Y;SAKAI E;DAIMON M .Calculation of crystal properties based on Ab-initio based band calculation using DV- Xα bases[R].Papers of DV-Xα Seminar in Japan,1996. |
| [29] | SEKINE R .Analysis for wetting properties of BaTiO3 with electrode metals by DV- Xα[R].Papers of DV-Xα Seminar in Japan,1996. |
| [30] | Wang C Q;FENG W F .Selecting cluster model in alloy designing calculation with discrete variational Xα method[J].Acta Metallurgica Sinica(English Letters),2000,13(01):84-88. |
| [31] | Bakshi BR.;Chatterjee R. .Unification of neural and statistical methods as applied to materials structure-property mapping[J].Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics,1998(1):39-46. |
| [32] | Chen CLP.;LeClair SR.;Cao Y. .Materials structure-property prediction using a self-architecting neural network[J].Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics,1998(1):30-38. |
| [33] | HOBBS L V .Topology of glass structure[OL].http:∥burgaz.mit.edu/papers/data.html,1997. |
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%