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首页> 外文期刊>Physica, B. Condensed Matter >Pressure and temperature effects on NaCl-type transition metal carbide from first-principles calculations
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Pressure and temperature effects on NaCl-type transition metal carbide from first-principles calculations

机译：从第一性原理计算对NaCl型过渡金属碳化物的压力和温度影响

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The structural and thermal properties of titanium carbide at high temperatures and high pressures are investigated using the ultrasoft pseudopotentials within the generalized gradient approximation in the framework of first-principles. The bulk ground-state characters such as lattice constants, Poisson's ratios, elastic constants, shear moduli and Young's moduli are calculated. It shows that the elastic constants of the titanium carbide crystal are well consistent with the experimental data under ambient conditions. The bulk modulus of titanium carbide as a function of applied temperature is presented. Besides, the phonon dispersion curves of TiC are obtained along the main symmetry directions. The calculated phonon density of states suggests that the motion of C atoms is confined to optic branches while the vibrations of Ti atoms belong to acoustic branches. To complete the fundamental characteristics of this crystal we have investigated the coefficients of thermal expansion, isochoric heat capacities and elastic moduli of titanium carbide in the whole temperature range from 0 to 2000 K and pressure range from 0 to 45 GPa. These results are in favourable agreement with previous theoretical works and the existing experimental data.
机译：在第一性原理的框架内，采用广义梯度近似法中的超软pseudo势研究了碳化钛在高温和高压下的结构和热性能。计算了诸如基体常数，泊松比，弹性常数，剪切模量和杨氏模量之类的整体基态特征。结果表明，碳化钛晶体的弹性常数与环境条件下的实验数据吻合良好。给出了碳化钛的体积模量与施加温度的关系。此外，沿着主对称方向获得了TiC的声子色散曲线。计算得出的状态声子密度表明，C原子的运动局限于光分支，而Ti原子的振动属于声分支。为了完成该晶体的基本特性，我们研究了在0至2000 K的整个温度范围和0至45 GPa的压力范围内碳化钛的热膨胀系数，等容热容和弹性模量。这些结果与以前的理论工作和现有的实验数据相吻合。

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