The electronic, mechanical properties and theoretical hardness of chromium carbides by first-principles calculations

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• 作者：Yefei Li^a ; ^{yefeili@126.com} ; Yimin Gao^a ; ^{ymgao@mail.xjtu.edu.cn} ; Bing Xiao^b ; Ting Min^a ; Ying Yang^a ; Shengqiang Ma^a ; Dawei Yi^a
• 关键词：First-principles calculations ; Inorganic compounds ; Mechanical properties ; Electronic structure ; Stability
• 刊名：Journal of Alloys and Compounds
• 出版年：2011
• 出版时间：28 April 2011
• 年：2011
• 卷：509
• 期：17
• 页码：5242-5249
• 全文大小：1396 K

文摘

In the present study, the ground state properties of chromium carbides (h-CrC, c-CrC, Cr₃C, Cr₃C₂, Cr₇C₃, and Cr₂₃C₆) are calculated by means of the first-principles pseudopotential method using the CASTEP code. The equilibrium crystal structures and thermodynamical stability of the six chromium carbide phases are discussed. Moreover, the chemical bonding in these carbides are interpreted by calculating the density of states, electron density distribution and Mulliken analysis; all the six chromium carbides have a combination of metallic, ionic and covalent bonding characteristic, while Cr₇C₃ exhibits the strongest metallic character. The elastic constants, elastic anisotropies and theoretical hardness of the carbides are also presented, which are important parameters for the structural materials and surface coatings.