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先进的理论和计算技术以及结合计算机的威力，提供了在电子和原子层次上了解材料及其演化过程细节的可能性，具有无先例的准确性、使材料设计和性能预测成为可能本文首先慨括了理论计算方法的发展，扼要地介绍了能带结构计算、分子团簇计算、局域密度泛函理论、键序、原子间作用势、镶嵌原子势、N－体势、MonteCarlo法和分子动力学法、对分析技术、双体分布函数和键取向序等其次介绍了采用离散变分Xα方法和分子动力学计算方法获得的一些具体成果：如研究合金化改善Ni3Al塑性的电子结构机制；材料硬度的新计算方法；Co3Ti的环境脆性；S，P等对Ni／Ni3Al界面结合的影响；H，O，Mn和V对TiAl以及Nb对Ti3Al塑性的影响；合金元素在TiNi，TiAl和Ti3Al中的替代行为；抗热腐蚀镍基单晶合金的成分设计：实验条件很难实现的超高冷却速度和超高压下的相变行为；非晶形成的判据;Gibbs自由能等热力学参数的计算和金属填充碳纳米管的能力等。
Advanced theoretical and computational techniques, combined with the power of computers, offer the possibility of understanding the details of materials and their evolution at the electronic and atomic levels, with unprecedented precedent accuracy, making material design and performance prediction possible The development of theoretical calculation method is briefly introduced. The calculation of energy band structure, molecular cluster calculation, local density functional theory, bond order, intermolecular potential, inlay potential, N-body potential, Monte Carlo method and molecular dynamics This paper introduces some concrete results obtained by the discrete variational Xα method and the molecular dynamics calculation method, such as the analysis technique, the distribution function of the bodysome and the key and orientation order. For example, the electronic structure mechanism of improving the plasticity of Ni3Al by alloying is studied. The influence of H, O, Mn and V on the plasticity of Ti3Al by TiAl and Nb; the effect of alloying elements in TiNi, TiAl and Ti3Al Of the alternative behavior; hot corrosion nickel-based single crystal alloy composition design: experimental conditions are difficult to achieve ultra-high cooling rate and ultra-high pressure phase Behavior; criterion amorphous form; Gibbs free energy calculation capacity and thermodynamic parameters of the metal or the like filled with carbon nanotubes.