中国物理B ›› 2013, Vol. 22 ›› Issue (11): 116104-116104.doi: 10.1088/1674-1056/22/11/116104

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

Ground-state structure determination and mechanical properties of palladium seminitride

张刚台a, 白婷婷b, 赵亚儒a, 卢成c   

  1. a Department of Physics and Information Technology, Baoji University of Arts and Sciences, Baoji 721016, China;
    b Department of Mathematics, Baoji University of Arts and Sciences, Baoji 721013, China;
    c Department of Physics, Nanyang Normal University, Nanyang 473061, China
  • 收稿日期:2013-03-17 修回日期:2013-05-13 出版日期:2013-09-28 发布日期:2013-09-28
  • 基金资助:
    Project supported by the Science Foundation of Baoji University of Arts and Sciences, China (Grants Nos. ZK11061, ZK11135, and ZK12048), the Natural Science Foundation of the Education Committee of Shaanxi Province, China (Grant Nos. 2013JK0637 and 2013JK0638), and the Natural Science Basic Research Plan in Shaanxi Province, China (Grant No. 2013JQ1007).

Ground-state structure determination and mechanical properties of palladium seminitride

Zhang Gang-Tai (张刚台)a, Bai Ting-Ting (白婷婷)b, Zhao Ya-Ru (赵亚儒)a, Lu Cheng (卢成)c   

  1. a Department of Physics and Information Technology, Baoji University of Arts and Sciences, Baoji 721016, China;
    b Department of Mathematics, Baoji University of Arts and Sciences, Baoji 721013, China;
    c Department of Physics, Nanyang Normal University, Nanyang 473061, China
  • Received:2013-03-17 Revised:2013-05-13 Online:2013-09-28 Published:2013-09-28
  • Contact: Zhang Gang-Tai E-mail:gtzhang79@163.com
  • Supported by:
    Project supported by the Science Foundation of Baoji University of Arts and Sciences, China (Grants Nos. ZK11061, ZK11135, and ZK12048), the Natural Science Foundation of the Education Committee of Shaanxi Province, China (Grant Nos. 2013JK0637 and 2013JK0638), and the Natural Science Basic Research Plan in Shaanxi Province, China (Grant No. 2013JQ1007).

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摘要： Combining first-principles calculations with the particle swarm optimization (PSO) algorithm, we have explored the ground-state structure of Pd2N, whose structure is in debate although it is the first synthesized binary platinum group nitride. The ground-state structure is predicted to be tetragonal with space group P4m2, which is energetically more favorable than the previously proposed orthorhombic Co2N-type structure. The stability is confirmed by the subsequent calculations on the phonon dispersion curves and elastic constants. Furthermore, the calculated mechanical properties indicate that Pd2N has low incompressibility and is a common hard material.

关键词: Pd2N, particle swarm optimization algorithm, ground-state structure, first-principles calculations

Abstract: Combining first-principles calculations with the particle swarm optimization (PSO) algorithm, we have explored the ground-state structure of Pd2N, whose structure is in debate although it is the first synthesized binary platinum group nitride. The ground-state structure is predicted to be tetragonal with space group P4m2, which is energetically more favorable than the previously proposed orthorhombic Co2N-type structure. The stability is confirmed by the subsequent calculations on the phonon dispersion curves and elastic constants. Furthermore, the calculated mechanical properties indicate that Pd2N has low incompressibility and is a common hard material.

Key words: Pd2N, particle swarm optimization algorithm, ground-state structure, first-principles calculations

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)