New crystal structure and physical properties of TcB from first-principles calculations

doi:10.1088/1674-1056/24/10/106104

中国物理B ›› 2015, Vol. 24 ›› Issue (10): 106104-106104.doi: 10.1088/1674-1056/24/10/106104

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

New crystal structure and physical properties of TcB from first-principles calculations

张刚台^{a b}, 白婷婷^c, 闫海燕^d, 赵亚儒^a

a College of Physics and Optoelectronics Technology, Baoji University of Arts and Sciences, Baoji 721016, China;
b School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024, China;
c College of Mathematics and Information Science, Baoji University of Arts and Sciences, Baoji 721013, China;
d College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, China

收稿日期:2015-03-18 修回日期:2015-05-24 出版日期:2015-10-05 发布日期:2015-10-05
基金资助:
Project supported by the Science Foundation of Baoji University of Arts and Sciences of China (Grant No. ZK11061) and the Natural Science Foundation of the Education Committee of Shaanxi Province, China (Grant Nos. 2013JK0637, 2013JK0638, and 2014JK1044).

New crystal structure and physical properties of TcB from first-principles calculations

Zhang Gang-Tai (张刚台)^{a b}, Bai Ting-Ting (白婷婷)^c, Yan Hai-Yan (闫海燕)^d, Zhao Ya-Ru (赵亚儒)^a

a College of Physics and Optoelectronics Technology, Baoji University of Arts and Sciences, Baoji 721016, China;
b School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024, China;
c College of Mathematics and Information Science, Baoji University of Arts and Sciences, Baoji 721013, China;
d College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, China

Received:2015-03-18 Revised:2015-05-24 Online:2015-10-05 Published:2015-10-05
Contact: Zhang Gang-Tai, Yan Hai-Yan E-mail:gtzhang79@163.com;hyyan1102@163.com
Supported by:
Project supported by the Science Foundation of Baoji University of Arts and Sciences of China (Grant No. ZK11061) and the Natural Science Foundation of the Education Committee of Shaanxi Province, China (Grant Nos. 2013JK0637, 2013JK0638, and 2014JK1044).

摘要/Abstract

摘要： By combining first-principles calculations with the particle swarm optimization algorithm, we predicted a hexagonal P3m1 structure for TcB, which is energetically more favorable than the previously reported WC-type and Cmcm structures. The new phase is mechanically and dynamically stable, as confirmed by its phonon and elastic constants calculations. The calculated mechanical properties show that it is an ultra-incompressible and hard material. Meanwhile, the elastic anisotropy is investigated by the shear anisotropic factors and ratio of the directional bulk modulus. Density of states analysis reveals that the strong covalent bonding between Tc and B atoms plays a leading role in forming a hard material. Additionally, the compressibility, bulk modulus, Debye temperature, Grüneisen parameter, specific heat, and thermal expansion coefficient of TcB are also successfully obtained by using the quasi-harmonic Debye model.

关键词: TcB, structure prediction, ultra-incompressible material, thermodynamic properities

Abstract: By combining first-principles calculations with the particle swarm optimization algorithm, we predicted a hexagonal P3m1 structure for TcB, which is energetically more favorable than the previously reported WC-type and Cmcm structures. The new phase is mechanically and dynamically stable, as confirmed by its phonon and elastic constants calculations. The calculated mechanical properties show that it is an ultra-incompressible and hard material. Meanwhile, the elastic anisotropy is investigated by the shear anisotropic factors and ratio of the directional bulk modulus. Density of states analysis reveals that the strong covalent bonding between Tc and B atoms plays a leading role in forming a hard material. Additionally, the compressibility, bulk modulus, Debye temperature, Grüneisen parameter, specific heat, and thermal expansion coefficient of TcB are also successfully obtained by using the quasi-harmonic Debye model.

Key words: TcB, structure prediction, ultra-incompressible material, thermodynamic properities

中图分类号: (Inorganic compounds)

61.66.Fn

61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling) 62.20.de (Elastic moduli)

张刚台, 白婷婷, 闫海燕, 赵亚儒. New crystal structure and physical properties of TcB from first-principles calculations[J]. 中国物理B, 2015, 24(10): 106104-106104.

Zhang Gang-Tai (张刚台), Bai Ting-Ting (白婷婷), Yan Hai-Yan (闫海燕), Zhao Ya-Ru (赵亚儒). New crystal structure and physical properties of TcB from first-principles calculations[J]. Chin. Phys. B, 2015, 24(10): 106104-106104.

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New crystal structure and physical properties of TcB from first-principles calculations

New crystal structure and physical properties of TcB from first-principles calculations

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