| 过渡金属钨钼碳化物和氮化物的弹性常数计算 |
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| 引用本文： | 林志方,陈传鸿.过渡金属钨钼碳化物和氮化物的弹性常数计算[J].厦门大学学报(自然科学版),1988(5). |
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| 作者姓名： | 林志方 陈传鸿 |
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| 作者单位： | 厦门大学物理学系，厦门大学物理学系 复旦大学物理系博士研究生 |
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| 基金项目： | 中国科学院自然科学基金 |
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| 摘 要： | 利用局域密度泛函理论和LMTO-ASA方法结合线性弹性理论,从第一原理计算了B1结构的WC、MoC、WN和MoN晶体的弹性切变模量C_(11)-C_(12)和C_(44),再由体弹性模量B_o=(C_(11)+2C_(12))/3求得上述四种晶体的弹性常数C_(11),C_(12)和C_(44),由于目前尚无上述四种晶体的弹性常数实验数值,本文的计算结果可作为一种理论预测值。
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| 关 键 词： | LMTO-ASA方法 钨的碳(氮)化合物 钨的碳(氮)化合物 弹性常数 |
The Calculation of Elastic Constants for Carbide and Nitride of Transition Metal Tungsten and Molybdenum |
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| Lin Zhifang Chen Chuanhong.The Calculation of Elastic Constants for Carbide and Nitride of Transition Metal Tungsten and Molybdenum[J].Journal of Xiamen University(Natural Science),1988(5). |
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| Authors: | Lin Zhifang Chen Chuanhong |
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| Institution: | Dept. of Phys. |
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| Abstract: | In this paper, the shear moduli C11-C12 and C44 of the carbide and nitride of transition metal WC, MoC, WN and MoN with B1 structure have teen calculated from the first prineiples using the LMTO-ASA method based on the local density functional theors, combined with the linear elastictheory. With bulk modulus B0= (C11+2C12)/3, the elastic constants C11, C12and C44 of the four compounds have been obtained. The calculated data mayact as theoretical prediction since no experimental results have been reportedfor these compounds. |
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| Keywords: | LMTO-ASA method Carbide and nitride of tungsten and molybdenum Elastic constants |
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