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Electronic structure and shearing in nanolaminated ternary carbides

机译：纳米层状三元碳化物的电子结构和剪切

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We have studied shearing in M2AlC phases (M = Sc, Y, La, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W) using ab initio calculations. We propose that these phases can be classified into two groups based on the valence electron concentration induced changes in C-44. One group comprises M = VB and VIB, where the C-44 values are approximately 170 GPa and independent of the corresponding MC. The other group includes M = IIIB and IVB, where the C-44 shows a linear dependency with the corresponding MC. This may be understood based on the electronic structure: shear resistant bands are filled in M2AlC phases with M = VB and VIB, while they are not completely filled when M = IIIB and IVB. This notion is also consistent with our stress-strain analysis. These valence electron concentration induced changes in shear behaviour were compared to previously published valence electron concentration induced changes in compression behaviour [Z. Sun, D. Music, R. Ahuja, S. Li, J.M. Schneider, Phys. Rev. B 70 (2004) 092102]. These classification proposals exhibit identical critical valence electron concentration values for the group boundary. However, the physical mechanisms are not identical: the classification proposal, for the bulk modulus is based on MC-A coupling, while shearing is based on MC-MC coupling. (c) 2006 Elsevier Ltd. All rights reserved.
机译：我们已经使用从头算的方法研究了M2AlC相（M = Sc，Y，La，Ti，Zr，Hf，V，Nb，Ta，Cr，Mo，W）中的剪切。我们建议根据价电子浓度引起的C-44变化，将这些相分为两类。一组包括M = VB和VIB，其中C-44值约为170 GPa，独立于相应的MC。另一组包括M = IIIB和IVB，其中C-44显示与相应MC的线性相关性。可以基于电子结构来理解：在M2AlC相中，M = VB和VIB填充了抗剪切带，而当M = IIIB和IVB时，抗剪切带没有完全填充。这个概念也与我们的应力应变分析一致。将这些价电子浓度引起的剪切行为变化与以前发表的价电子浓度引起的压缩行为变化进行比较[Z。 Sun，D. Music，R.Ahuja，S.Li，J.M.Schneider，Phys。版本B 70（2004）092102]。这些分类建议对基团边界显示相同的临界价电子浓度值。但是，物理机制并不完全相同：对于体积模量的分类建议基于MC-A耦合，而剪切基于MC-MC耦合。 （c）2006 Elsevier Ltd.保留所有权利。

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