UNUSUAL MECHANICAL BEHAVIORS OF CRN POLYMORPHS FROM FIRST PRINCIPLES

摘要：

Mechanical properties and electronic structures of different CrN phases have been studied using density functional theory calculations.It is found that the trend of bulk modulus is completely different from that of shear modulus (and elastic constant C44),which shows that the underlying sources of incompressibility and hardness are fundamentally different.These unusua! mechanical behaviors can be understood from the different roles of Cr 3d electrons in hydrostatic compression and shear deformation.The present work provides important insights into the origin of hardness,and thus can help us to design new superhard materials of transition metal compounds.

关键词： incompressibility hardness electronic mechanisms CrN

作者: Y.Li Y.C.Liang S.Y.Wang

作者单位: College of Engineering Science and Technology,Shanghai Ocean University,Shanghai 201306,China College of Engineering Science and Technology,Shanghai Ocean University,and State Key Laboratory of

会议类型: 国际会议

会议名称: The Third International Conference on Heterogeneous Material Mechanics(第三届国际非均匀材料力学会议)

会议地点: 上海

会议语种:英文

页码: 136-139

在线出版日期: 2011-05-22（万方平台首次上网日期，不代表论文的发表时间）