由于大多数合金设计是经验或半经验性质的,有必要对相变和晶体学缺陷的基础理论研究给予更多的注意。本文列举若干例子说明电子计算机模拟在这些领域的进展。仅当考虑的力学或物理性能与显微组织或缺陷有简单的关系时,合金设计比较易于进行。对于多数工业合金,由于问题的复杂性,还有待基础理论的进一步发展。 Since most of the alloy designs are empirical or semi-empirical, it is necessary to give more attention to the fundamental theoretical study of phase transformation and crystallographic defects. This article presents several examples of computer simulation in these areas. The alloy design is relatively easy to perform only if the mechanical or physical properties considered have a simple relationship to microstructure or defects. For most industrial alloys, due to the complexity of the issue, further development of basic theory is awaited.