Effects of transition metal (TM = Zr, Hf, Nb, Ta, Mo, W) elements on the shear properties of TMB2s: A first-principles investigation
Effects of transition metal (TM = Zr, Hf, Nb, Ta, Mo, W) elements on the shear properties of TMB2s: A first-principles investigation
复制标题
过渡金属（TM = Zr、Hf、Nb、Ta、Mo、W）元素对 TMB2s 剪切性能的影响：第一性原理研究
DOI：
10.1016/j.commatsci.2016.02.019
复制
发表时间：
2016-05
影响因子：
3.3
通讯作者：
Yanchun Zhou
中科院分区：
文献类型：
--
作者：
Fu-Zhi Dai;Yanchun Zhou
Transition metal diborides (TMB 2 s) exhibit unique combination of excellent properties makes them promising candidates for extreme environmental applications. It is believed that activation of dislocation plasticity is beneficial to retain fracture strength of TMB 2 s based materials at high temperature, since plastic deformation can release elastic energy accumulated in the material and then fracture is suppressed. In this paper, shear properties of TMB 2 s (TM= Zr, Hf, Nb, Ta, Mo, W) for both (0 0 0 1)[2¯ 1 1 0]/3 and (0 1 1¯ 0)[2¯ 1 1 0]/3 shear modes are evaluated by first-principles and the dependence of shear properties on TM elements is discussed by electron redistribution during the deformation. The results show that properties of the (0 0 0 1)[2¯ 1 1 0]/3 shear are solely determined by TM–B bond and exhibit substantial dependence on TM elements, while the (0 1 1¯ 0)[2¯ 1 1 0]/3 shear are controlled by both TM–B bond and B–B σ bond, which makes the dependence of shear properties on TM elements not that obvious. The simulated ideal shear strengths demonstrate that dislocation nucleation become easier in an order of ZrB 2 (≈ HfB 2), NbB 2, TaB 2, MoB 2, WB 2, which reasonably explains some experimental observations and provides useful information for the design of TMB 2 based materials by alloying.
登录
查看更多内容
影响因子：
3.7
作者：
Ogata, S;Li, J;Yip, S
通讯作者：
Yip, S
影响因子：
3.9
作者：
L. Silvestroni;D. Sciti
通讯作者：
L. Silvestroni;D. Sciti
DOI：
10.1088/0953-8984/20/41/415218
发表时间：
2008-04
期刊：
Journal of Physics: Condensed Matter
影响因子：
--
作者：
I. Shein;A. Ivanovskii
通讯作者：
I. Shein;A. Ivanovskii
影响因子：
6.2
作者：
L. Silvestroni;D. Sciti
通讯作者：
L. Silvestroni;D. Sciti
影响因子：
3.7
作者：
Vajeeston, P;Ravindran, P;Asokamani, R
通讯作者：
Asokamani, R