The ground-state structure and physical properties of RuC: first-principles calculations

doi:10.1088/1674-1056/21/7/076103

中国物理B ›› 2012, Vol. 21 ›› Issue (7): 76103-076103.doi: 10.1088/1674-1056/21/7/076103

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

The ground-state structure and physical properties of RuC: first-principles calculations

张美光^a, 闫海燕^b, 张刚台^a, 王晖^c

a Department of Physics and Information Technology, Baoji University of Arts and Sciences, Baoji 721016, China;
b Shaanxi Key Laboratory for Phytochemistry, Department of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, China;
c National Laboratory of Superhard Materials, Jilin University, Changchun 130012, China

收稿日期:2011-10-19 修回日期:2012-03-21 出版日期:2012-06-01 发布日期:2012-06-01
基金资助:
Project supported by Baoji University of Arts and Sciences Key Research, China (Grant Nos. ZK1032, ZK11060, ZK11061 and ZK11146) and the Phytochemistry Key Laboratory of Shaanxi Province, China (Grant No. 11JS008).

The ground-state structure and physical properties of RuC: first-principles calculations

Zhang Mei-Guang(张美光)^a)†, Yan Hai-Yan(闫海燕)^b), Zhang Gang-Tai(张刚台)^a), and Wang Hui(王晖)^c)‡

a Department of Physics and Information Technology, Baoji University of Arts and Sciences, Baoji 721016, China;
b Shaanxi Key Laboratory for Phytochemistry, Department of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, China;
c National Laboratory of Superhard Materials, Jilin University, Changchun 130012, China

Received:2011-10-19 Revised:2012-03-21 Online:2012-06-01 Published:2012-06-01
Contact: Zhang Mei-Guang, Wang Hui E-mail:zhmgbj@126.com;huiwang@jlu.edu.cn
Supported by:
Project supported by Baoji University of Arts and Sciences Key Research, China (Grant Nos. ZK1032, ZK11060, ZK11061 and ZK11146) and the Phytochemistry Key Laboratory of Shaanxi Province, China (Grant No. 11JS008).

摘要/Abstract

摘要： We have extensively explored the ground-state structure of RuC using the particle swarm optimization algorithm for crystal structural prediction. A hexagonal R-3m structure has been proposed as the best candidate, which is energetically more favorable than the previously proposed zinc blend structure. The R-3m-RuC possesses alternative stacking of double hexagonal close-packed Ru atom layers and C atom layers, and it is dynamically stable evidenced by the calculation of phonon dispersion. The calculated large bulk modulus, shear modulus, and elastic constant C₄₄ reveal that it is an ultra-incompressible and hard material. The evidence of strong covalent bonding of Ru--C, which plays an important role to form a hard material, is manifested by the partial densities of states analysis.

关键词: transition metal carbides, structure prediction, ultra-incompressible material

Abstract: We have extensively explored the ground-state structure of RuC using the particle swarm optimization algorithm for crystal structural prediction. A hexagonal R-3m structure has been proposed as the best candidate, which is energetically more favorable than the previously proposed zinc blend structure. The R-3m-RuC possesses alternative stacking of double hexagonal close-packed Ru atom layers and C atom layers, and it is dynamically stable evidenced by the calculation of phonon dispersion. The calculated large bulk modulus, shear modulus, and elastic constant C₄₄ reveal that it is an ultra-incompressible and hard material. The evidence of strong covalent bonding of Ru--C, which plays an important role to form a hard material, is manifested by the partial densities of states analysis.

Key words: transition metal carbides, structure prediction, ultra-incompressible material

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)

张美光, 闫海燕, 张刚台, 王晖. The ground-state structure and physical properties of RuC: first-principles calculations[J]. 中国物理B, 2012, 21(7): 76103-076103.

Zhang Mei-Guang(张美光), Yan Hai-Yan(闫海燕), Zhang Gang-Tai(张刚台), and Wang Hui(王晖) . The ground-state structure and physical properties of RuC: first-principles calculations[J]. Chin. Phys. B, 2012, 21(7): 76103-076103.

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The ground-state structure and physical properties of RuC: first-principles calculations

The ground-state structure and physical properties of RuC: first-principles calculations

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