High pressure behavior and structural properties of transition metal carbides

Singh A; Aynyas M; Sanyal SP

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High pressure behavior and structural properties of transition metal carbides

机译：过渡金属碳化物的高压行为和结构性能

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A pressure induced structural phase transition from NaCl-type (B-1) to CsCl-type (B-2) structure has been predicted in transition metal carbides, namely TiC, ZrC, NbC, HfC, and TaC by using an interionic potential theory with modified ionic charge (Z(m)), which includes Coulomb screening effect due to d-electron. The phase transition pressure (P-T) relies on large volume discontinuity in pressure volume relationship, and identifies the structural phase transition from B-1 phase to B-2 phase. The variation of second-order elastic constants with pressure follows a systematic trend identical to that observed in other compounds of NaCl-type structure. The Born criterion for stability is found to be valid in transition metal carbides.

机译：通过离子间电势理论，已经预测到过渡金属碳化物，即TiC，ZrC，NbC，HfC和TaC中会发生压力诱导的从NaCl型（B-1）到CsCl型（B-2）结构的相变。具有改进的离子电荷（Z（m）），其中包括由于d电子引起的库仑屏蔽效应。相变压力（P-T）依赖于压力体积关系中的大体积不连续性，并确定了从B-1相到B-2相的结构相变。二阶弹性常数随压力的变化遵循与其他NaCl型结构化合物相同的系统趋势。发现稳定性的伯恩准则在过渡金属碳化物中是有效的。

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《Phase Transitions》 |2009年第8期|共11页
作者
Singh A; Aynyas M; Sanyal SP;
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正文语种 eng
中图分类物理学;
关键词
high pressure; phase transition; equation of state; elastic properties; transition metal carbides;

机译：高压;相变;状态方程;弹性性能;过渡金属碳化物;

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1. High pressure behavior and structural properties of transition metal carbides [J] . Archana Singha* Mahendra Aynyasa amp, Sankar P. Sanyalb Phase Transitions, A Multinational Journal . 2009,第8期

机译：过渡金属碳化物的高压行为和结构性能
2. Pressure-induced structural phase transition in transition metal carbides TMC (TM = Ru, Rh, Pd, Os, Ir, Pt): a DFT study [J] . Manikandan M., Rajeswarapalanichamy R., Iyakutti K. Philosophical magazine: structure and properties of condensed matter . 2018,第7a12期

机译：过渡金属碳化物TMC（TM = Ru，RH，Pd，OS，IR，Pt）中的压力诱导的结构相转变：DFT研究
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8. Ternary Phase Equilibria in Transition Metal-Boron-Carbon-Silicon Systems. Part IV. Thermochemical Calculations Vol. I. Thermodynamic Properties of Group IV, V, and Vi Binary Transition Metal Carbides [R] . Chang, Y. A. 1965

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High pressure behavior and structural properties of transition metal carbides

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