钽合金表面渗碳层中碳化物析出及其性能的第一性原理研究
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孟祥龙, 刘瑞良, Li D. Y.
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First Principles Study on the Precipitation and Properties of Carbides in the Surface Carburized Layer of Tantalum Alloys
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MENG Xianglong, LIU Ruiliang, Li D. Y.
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表6 不同结构复合碳化钽中各原子的平均Bader电荷
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Table 6 Average Bader charge of each atom in complex tantalum carbide with different structures
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| Crystal structure | Carbide | C | Ta | Mo | W |
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| fcc | TaC | 1.7981 | -1.7982 | | | | Ta0.75Mo0.25C | 1.6594 | -1.8032 | -1.2279 | | | Ta0.5Mo0.5C | 1.5107 | -1.7975 | -1.2240 | | | Ta0.25Mo0.75C | 1.4359 | -1.8233 | -1.3068 | | | MoC | 1.3520 | | -1.3520 | | | Ta0.75W0.25C | 1.6932 | -1.7852 | | -1.4175 | | Ta0.5W0.5C | 1.5430 | | | -1.5437 | | Ta0.25W0.75C | 1.5538 | -1.8413 | | -1.4579 | | WC | 1.5449 | | | -1.5449 | | hcp | Ta2C | 1.8033 | -0.9016 | | | | Ta0.75Mo0.25C | 1.4781 | -1.6082 | -1.1061 | | | Ta0.5Mo0.5C | 1.3812 | -1.6431 | -1.1380 | | | Ta0.25Mo0.75C | 1.3137 | -1.6530 | -1.1950 | | | MoC | 1.1998 | | -1.1998 | | | Ta0.75W0.25C | 1.5063 | -1.6027 | | -1.2308 | | Ta0.5W0.5C | 1.4430 | -1.6329 | | -1.2666 | | Ta0.25W0.75C | 1.4100 | -1.6492 | | -1.3263 | | WC | 1.3852 | | | -1.3852 |
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