Structure prediction and mechanical properties of tantalum carbide (TaC) on ab initio level

Dejan Zagorac, Jelena Zagorac, Tamara Škundrić, Milan Pejić, Dušica Jovanović, J. Christian Schön
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Abstract

Tantalum carbide (TaC) is an extremely hard, brittle, refractory ceramic material with excellent physical properties, which makes it a desirable material in e.g. aerospace industries. In order to explore the range of feasible modifications of TaC, we have executed a crystal structure prediction study of the TaC chemical system using a multi‐methodological approach, via enthalpy landscape explorations of pristine TaC at different pressures, supplemented by data mining searches in the ICSD database. Local structure relaxations have been accomplished by using Density Functional Theory (DFT). The global minimum is found to correspond to the equilibrium rock salt (NaCl) type modification. Additionally, eight new phases of tantalum carbide are predicted to be feasible: the WC‐type, the NiAs‐type, the 5‐5‐type, the ZnS‐type, the Ring_TaC‐type, the CsCl‐type, the Ortho_TaC‐type, and the Tetra_TaC‐type. Furthermore, the elastic and mechanical properties of the predicted TaC modifications were explored on the DFT level of computation. The promising values of some of the mechanical properties of the proposed tantalum carbide modifications suggest that various scientific, industrial and technological applications of TaC should be possible.
碳化钽(TaC)的结构预测和力学性能的原初水平
碳化钽(TaC)是一种极硬、极脆的难熔陶瓷材料,具有优异的物理性能,是航空航天等工业领域的理想材料。为了探索对 TaC 进行改性的可行范围,我们采用多种方法对 TaC 化学体系进行了晶体结构预测研究,在不同压力下对原始 TaC 进行了焓图探索,并在 ICSD 数据库中进行了数据挖掘搜索。利用密度泛函理论(DFT)完成了局部结构松弛。发现全局最小值与平衡岩盐(NaCl)型修饰相对应。此外,还预测了八种可行的碳化钽新相:WC 型、NiAs 型、5-5 型、ZnS 型、Ring_TaC 型、CsCl 型、Orth_TaC 型和 Tetra_TaC 型。此外,还在 DFT 计算层面上探讨了所预测的 TaC 改性体的弹性和机械性能。所提出的碳化钽改性物的一些机械性能值很有希望,这表明 TaC 的各种科学、工业和技术应用应该是可能的。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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