通过对材料微结构的合理建模,将物理和化学的计算方法应用在材料学领域,是近年来非常重要的材料研究设计和模拟的手段.对比分析了目前较为流行的材料学微观结构领域计算理论体系和方法,详细讨论了各自特点及应用的范围.
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