First-principles calculations of the elastic properties of ZrC and ZrN
First-principles calculations of the elastic properties of ZrC and ZrN
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DOI：
10.1016/j.jallcom.2004.01.058
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发表时间：
2004-09-08
影响因子：
6.2
通讯作者：
Ye, HQ
中科院分区：
文献类型：
--
作者：
Cheng, DY;Wang, SQ;Ye, HQ
采用全电子全势线性化增强平面波（FLAPW）方法计算了ZrC和ZrN的弹性性能。计算的晶格常数与实验的晶格常数误差在2%以内。推导了多晶ZrC和ZrN的弹性性能。计算结果表明ZrC的杨氏模量远高于Zr基单相非晶合金。通过比较ZrC和ZrN的弹性性能，表明在玻璃合金中引入ZrN作为弥散相，将提高Zr基玻璃合金的力学性能。 (C) 2004 Elsevier B.V. 保留所有权利。
The elastic properties of ZrC and ZrN were calculated employing all-electron full-potential linearized augmented plane-wave (FLAPW) method. The errors between the calculated and experimental lattice constants are within 2%. The elastic properties of polycrystalline ZrC and ZrN were derived. The calculated results indicated the Young's modulus of ZrC is much higher than that of Zr-based single phase glassy alloys. By comparing the elastic properties of ZrC and ZrN, it is suggested that the mechanical properties of Zr-based glass alloys will be improved if ZrN as the disperse phase is introduced to the glassy alloys. (C) 2004 Elsevier B.V. All rights reserved.