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科学通报  2013 

计算热力学、计算动力学与材料设计

DOI: 10.1360/csb2013-58-35-3656, PP. 3656-3664

Keywords: 计算热力学,计算动力学,CALPHAD,第一性原理计算,数据库,材料设计

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Abstract:

自20世纪50年代发展起来的计算热力学从早期的计算机耦合相图和热化学性质(CALPHAD-CALculationofPHAseDiagram,或ComputerCouplingofPhaseDiagramsandThermochemistry),逐渐向动力学领域扩展,建立起有机集成了计算热力学理论的以多元扩散相变模拟、形核析出模拟和相场模拟为特色的计算动力学方法.同时,结合实验数据、第一性原理计算、统计学方法及经验半经验理论,运用CALPHAD优化评估技术,建立适用于多元多相材料的热力学、动力学以及物理性质的材料设计基础数据库.这种面向多元多相材料体系的计算热力学、动力学方法和专用数据库的结合,使模拟真实材料的相变过程和显微组织结构演化成为可能.进一步以计算热力学、动力学为桥梁,将电子、原子和分子等微观尺度和宏观层次的计算模拟联系起来,构建多尺度集成计算平台,建立多元多相材料的成分工艺-组织结构-性能之间的定量关系,加速材料的开发和应用.这是新材料理性设计和定制的崭新手段,也是集成计算材料工程(ICME)和材料基因组计划(MGI)的目标.本文将介绍计算热力学和计算动力学的基本理论、应用、发展现状及前景展望.

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