High-pressure phase transitions in transition metal carbides XC (X = Ti, Zr, Hf, V, Nb, Ta): a first-principle study
High-pressure phase transitions in transition metal carbides XC (X = Ti, Zr, Hf, V, Nb, Ta): a first-principle study
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DOI：
10.1080/01411594.2010.509644
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发表时间：
2011-01
影响因子：
1.6
通讯作者：
A. Srivastava;M. Chauhan;R.K. Singh
中科院分区：
文献类型：
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作者：
A. Srivastava;M. Chauhan;R.K. Singh
第一原理密度泛函方法已用于研究过渡金属碳化物 (TMC)（XC；X = Ti、Zr、Hf、V、Nb 和 Ta）在压力下的 B1→B2 结构相变。使用系统的基态总能量计算方法进行了计算。该研究使用 Perdew-Burke-Ernzerhof 型参数化的广义梯度近似和 Ceperley-Alder 型参数化的局部密度近似作为交换关联函数，计算了原始岩盐 (B1) 和假设的 CsCl (B2) 型相中结构稳定性与压力的关系，并观察到碳化钒是最稳定的。 考虑所有碳化物。超过400 GPa的压力使这些碳化物原来的B1型相转变成B2型相。我们还计算了 TMC 的基态特性，例如晶格常数 (a)、体积模量 (B 0) 和体积模量的压力导数 ( )。
First-principle density functional approach has been applied to study the B1→B2 structural phase transition in transition metal carbides (TMCs) (XC; X = Ti, Zr, Hf, V, Nb, and Ta) under the application of pressure. The computations have been performed using ground state total energy calculation approach of the system. The study computes the stability of structure as a function of pressure in original rocksalt (B1) and hypothetical CsCl (B2)-type phases using generalized gradient approximation with Perdew–Burke–Ernzerhof-type parametrization and local density approximation with Ceperley–Alder-type parametrization as exchange correlation functional and observed that the vanadium carbide is found to be the most stable amongst all the carbides taken into consideration. Pressure of more than 400 GPa transforms the original B1-type phase of these carbides to a B2-type phase. We have also calculated the ground state properties, such as lattice constant (a), bulk modulus (B 0), and pressure derivative of bulk modulus ( ) of TMCs.