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

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 confirm...

Full description

Saved in:
Bibliographic Details
Published inChinese physics B Vol. 24; no. 10; pp. 106104 - 1-106104-7
Main Authors Zhang, Gang-Tai, Bai, Ting-Ting, Yan, Hai-Yan, Zhao, Ya-Ru
Format Journal Article
LanguageEnglish
Published 01.10.2015
Subjects
Algorithms
Bulk modulus
Compressibility
Debye temperature
Elastic anisotropy
Hard materials
Mathematical models
Thermal expansion
Online AccessGet full text

Cover

More Information
Summary: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, Gruneisen parameter, specific heat, and thermal expansion coefficient of TcB are also successfully obtained by using the quasi-harmonic Debye model.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1674-1056
1741-4199
DOI:10.1088/1674-1056/24/10/106104