计算材料学与材料设计

由于传统材料科学面临着研究对象的复杂性及新的实验手段和仪器难以满足研究条件等问题，计算材料学用于研究复杂材料和材料设计受到重视。本文针对材料研究的发展趋势，介绍了计算材料学的研究范畴及材料设计的基本思想。然后，介绍了用计算材料学进行材料设计的理论依据、研究方法、结构分析技术等相关内容。还列举了计算材料学的一些应用成果。

Computer Materials Science and Materials Design

Science the traditional materials science faced with two difficulties,one is the complexity of researched objects,another is new experimental means and instruments are insufficient to meet the need of research,more and more researchers focus attention on using computer materials science(CMS)to study complex materials and to do materials design.Aiming at the development of materials research,we review the research category of CMS and the basic ideas of materials design,then,introduce the research foundations,methods and structural analysis etc.At last,we display some examples of applications.