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    第一性原理计算三元硼化物金属陶瓷性能的研究进展

    Research Progress on Performance Calculation by First Principles of Ternary Boride Cermets

    • 摘要: 利用第一性原理计算Mo2NiB2、Mo2FeB2、MoCoB、WCoB等三元硼化物金属陶瓷力学性能和物理性质,在开发和设计新型三元硼化物金属陶瓷方面发挥着重要作用。介绍了三元硼化物的结构特点及性能,综述了第一性原理在计算三元硼化物结构稳定性、力学性能、电子结构和热力学性能等方面的研究进展及存在的问题,并对未来的发展方向进行了展望。

       

      Abstract: Calculating mechanical performance and physical properties of ternary boride cermets such as Mo2NiB2, Mo2FeB2, MoCoB and WCoB by first principles plays an important role in development and design of new ternary boride cermets. The structural characteristics and performance differences of ternary borides are described. The research progress and existing problems of the first principles in calculating the structural stability, mechanical performance, electronic structure and thermodynamic properties of ternary borides are summarized. The future development direction is prospected.

       

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