第一性原理研究碳化铬的电子结构、硬度和德拜温度

稀有金属材料与工程, 2012, 41(2): 271-275.

第一性原理研究碳化铬的电子结构、硬度和德拜温度

闵婷 ^1, , 高义民 ^2, , 李烨飞 ^3, , 杨莹 ^4, , 李瑞涛 ^5, , 谢小军 ^6,

1.西安交通大学金属材料强度国家重点实验室,陕西西安710049

2.西安交通大学金属材料强度国家重点实验室,陕西西安710049

3.西安交通大学金属材料强度国家重点实验室,陕西西安710049

4.西安交通大学金属材料强度国家重点实验室,陕西西安710049

5.中兴通讯股份有限公司,广东深圳518057

6.西安交通大学电力设备电气绝缘国家重点实验室,陕西西安710049

基金项目: 广东省教育部产学研结合项目(2008B090500242) 国家自然科学基金(50872109) 国家高技术发展计划(2009AA03Z524) 广东省经贸委技术创新项目(200872215)

关键词：第一性原理 , 力学性能 , 德拜温度 , 电子结构

First-Principles Calculations Study on the Electronic Structures, Hardness and Debye Temperatures of Chromium Carbides

采用基于第一性原理的密度泛函理论,计算了3种碳化铬的晶格常数、电子结构、弹性模量、理论硬度和德拜温度等.结果表明,Cr3C2,Cr7C3和Cr23C6的化学键均为共价键、离子键和金属键组成的混合键；Cr3C2的热力学和力学稳定性均最高；Cr3C2,Cr7C3和Cr23C6的理论硬度值分别为20.9,18.3和13.2 GPa,这与近期的实验研究结果十分相近.此外,本研究预测了3种碳化铬的德拜温度.

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