First-principles calculations on the electronic structure of TiCxN1−x, ZrxNb1−xC and HfCxN1−x alloys
First-principles calculations on the electronic structure of TiCxN1−x, ZrxNb1−xC and HfCxN1−x alloys
复制标题
DOI：
10.1016/j.matchemphys.2004.10.056
复制
发表时间：
2005-05
影响因子：
4.6
通讯作者：
A. Zaoui;B. Bouhafs;P. Ruterana
中科院分区：
文献类型：
--
作者：
A. Zaoui;B. Bouhafs;P. Ruterana
研究了一系列由3d金属（TiC，TiN），4d金属（ZrC，NbC）和5d金属（HfC，HfN）形成的前过渡金属碳化物和氮化物及其三元合金的结构、弹性和电子性质。计算是基于精确的第一性原理总能量计算使用的混合全势增广平面波加上本地轨道方法。对于交换势和关联势，我们采用了局域密度近似和广义梯度近似。测定了二元和三元合金的基态性质、平衡晶格常数、体弹性模量、弹性常数和电荷密度。还给出了TiCxN1−x、ZrxNb1−xC和HfCxN1− x合金的电子态密度。采用十六原子超原胞模型结构。
We investigated the structural, elastic and electronic properties of a series of early transition metal carbides and nitrides, namely, those formed with 3d metals (TiC, TiN), 4d metals (ZrC, NbC) and 5d metals (HfC, HfN), and their ternary alloys. The calculation are based on accurate first-principles total-energy calculations using the hybrid full-potential augmented plane-wave plus local orbitals method. We have used the local-density as well as the generalized gradient approximations for the exchange and correlation potential. The ground state properties, equilibrium lattice constants, bulk moduli, elastic constants and the charge densities are determined for both the binary and their related ternary alloys. The densities of electron states for TiCxN1−x, ZrxNb1−xC and HfCxN1−xalloys are also presented. A model structure of sixteen-atom supercell is used.