研究了TiN在高压下某些理化性质的变化

Nashwa Salhuddin Sultan, Raed Hashim AL-Saqa, Siham J. AL-Faris
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摘要

本文采用Barden状态方程和Birch-Murnaghan状态方程,即基于星际原子势的Bardeen状态方程和基于有限应变固体力学概念的Birch-Murnaghan状态方程,研究了硝酸钛TiN的压力状态方程。对eos进行了处理,以确定高压对TiN的体积模量B、Debye温度θD和晶格常数a的影响。最后,将目前的发现与第一原理近似和广义梯度近似方法进行了公平的比较,并发现了完全一致的结果。结果表明,TiN EOS可用于化合物TiN的高压标定。
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Study the change of some physical and chemical properties of TiN under high pressure
The pressure equation of state of Titanium nitrate TiN was investigated in the current work using two equations of state (EOS) from the literature, including the Barden EOS and the Birch-Murnaghan EOS, whereas the Bardeen EOS, which is based on interstellar atomic potentials, and the Birch-Murnaghan EOS, which is based on the solid mechanics notion of finite strain. The EOSs were processed to identify the impacts of high pressure on the bulk modulus B, Debye temperature θD and lattice constant a, which are characterizations of TiN. Ultimately, a fair comparison of the current findings with the first principle approximation and the generalized gradient approximation approach was conducted, and a perfect agreement was found. It was demonstrated that TiN EOS can be used to calibrate high pressure for chemical compound TiN .
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