A new hard phase and physical properties of Tc2C predicted from first principles

Zhang Gangtai; Zhao Yaru; Bai Tingting; Wei Qun; Yuan Yuquan

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A new hard phase and physical properties of Tc2C predicted from first principles

机译：从第一个原则预测TC2C的新硬相和物理性质

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Using the first principles particle swarm optimization algorithm for crystal structural prediction, we have predicted a hexagonal P6(3)/mmc structure of Tc2C. The new phase is mechanically and dynamically stable, as verified by its elastic constants and phonon dispersion. The formation enthalpy-pressure curves show that the predicted P6(3)/mmc-Tc2C is more energetically favorable than the previously proposed Mo2C-, anti-MoS2-, Re2P-, and Fe2N-type structures in the considered pressure range. The calculated mechanical properties show that it is an ultra-incompressible and hard material. Meanwhile, the directional dependences of the Young's modulus, bulk modulus, and shear modulus for Tc2C are systematically investigated. The analyses of the density of states and electronic localization function reveal the presence of strong covalent bonding between Tc and C atoms, which is of crucial importance in forming a hard material.

机译：使用第一原理粒子群优化算法进行晶体结构预测，我们预测了TC2C的六边形P6（3）/ MMC结构。新阶段是机械和动态稳定的，如其弹性常数和声子分散验证。形成焓 - 压力曲线表明，预测的P6（3）/ MMC-TC2C比先前提出的MO2C-，抗MOS2-，RE2P-和FE2N型结构在所考虑的压力范围内更具能力。计算的机械性能表明它是超不可压缩和硬质材料。同时，系统地研究了杨氏模量，散装模量和剪切模量的方向依赖性被系统地研究了TC2C的剪切模量。状态密度和电子定位函数的分析揭示了Tc和C原子之间强加共价键的存在，这对于形成硬质材料至关重要。

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来源
《RSC Advances》 |2016年第70期|共8页
作者
Zhang Gangtai; Zhao Yaru; Bai Tingting; Wei Qun; Yuan Yuquan;
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作者单位

Baoji Univ Arts &

Sci Coll Phys &

Optoelect Technol Baoji 721016 Peoples R China;

Baoji Univ Arts &

Sci Coll Phys &

Optoelect Technol Baoji 721016 Peoples R China;

Baoji Univ Arts &

Sci Coll Math &

Informat Sci Baoji 721013 Peoples R China;

Xidian Univ Sch Phys &

Optoelect Engn Xian 710071 Peoples R China;

Sichuan Univ Sci &

Engn Sch Sci Zigong 643000 Peoples R China;

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正文语种 eng
中图分类化学;
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1. A new hard phase and physical properties of Tc2C predicted from first principles [J] . Zhang Gangtai, Zhao Yaru, Bai Tingting, RSC Advances . 2016,第70期

机译：从第一个原则预测TC2C的新硬相和物理性质
2. Predicting crystal structures and physical properties of novel superhard p-BN under pressure via first-principles investigation [J] . Long Jianping, Shu Chaozhu, Yang Lijun, Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics . 2015,第Null期

机译：通过第一性原理预测在压力下新型超硬p-BN的晶体结构和物理性质
3. A New Superhard Phase and Physical Properties of ZrB 3 from First-Principles Calculations [J] . Gangtai Zhang, Tingting Bai, Yaru Zhao, Materials . 2016,第8期

机译：基于第一性原理的ZrB 3的新超硬相和物理性质
4. Body-centered superhard BC2N phases from first principles [C] . Xiaoguang Luo, Hui-Tian Wang, Xiaoju Guo, 第四届国际分子模拟与信息技术应用学术会议（The 4th International Conference of Molecular Simulations and Applied Informatics Technologies）论文集 . 2008

机译：基于第一原理的以身体为中心的超硬BC2N相
5. First Principles Investigation of Structural, Mechanical and Thermodynamic Properties of Max Phases [D] . Son, Woongrak. 2018

机译：最大相的结构，力学和热力学性质的第一原理研究
6. A New Superhard Phase and Physical Properties of ZrB3 from First-Principles Calculations [O] . Gangtai Zhang, Tingting Bai, Yaru Zhao, 2016

机译：ZrB3的新超硬相和物理性质从第一性原理计算
7. A New Superhard Phase and Physical Properties of ZrB3 from First-Principles Calculations [O] . Gangtai Zhang, Tingting Bai, Yaru Zhao, 2016

机译：从第一性原理计算出ZrB3的超硬相和物理性质

A new hard phase and physical properties of Tc2C predicted from first principles

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