多元合金的电子、原子层次理论计算及应用

The Calculation and Application of Multi-element Alloy at Electronic and Atomic Scale

本文是在电子、原子层次上进行多元合金设计的一个初步探索。利用量子化学从头计算方法或者第一性原理赝势平面波方法,构建了多元合金的原子间相互作用势。研究表明,由原子间相互作用势计算确定合适的基体成分,选择尝试的合金总成分,通过经验公式计算碳化物体积分数,以相平衡热力学计算取得与合适的相结构对应的合金总成分,由试验检验设计的合理性。这样的一种思路是可行的。

This is a preliminary investigation of alloy design for multi-element alloys at electronic and atomic scale. The whole interatomic potentials functions were constructed for multi-element alloy as aresuh of the application of quantum chemistry at initio calculation method or first-principles pseudoptentials plane wave method. The research shows that this idea of alloy design was feasible that first calculating the properties of matrix with different compositions by interatomic potential, secondly selecting the attempt total composition of the alloy, then calculating the carbide volume fraction by empirical formulae, until obtaining the appropriate total composition of the alloy corresponding to the desired phase structure by phase equilibrium thermodynamic method ,finally testing the design by experiment.