您目前所在的位置:首页 - 期刊简介 - 详细页面

铁道科学与工程学报

JOURNAL OF RAILWAY SCIENCE AND ENGINEERING

Vol. 19    Special 3    December 2009

[PDF Download]    [Flash Online]

    

First-principles calculations of lattice stability of technetium and rhenium
TAO Hui-jin(陶辉锦)1, 2, 3, CHEN Wei-min(陈伟民)1, 2, ZHOU Wen(周 文)4, WANG He-nan(王赫男)1, 2

1. School of Materials Science and Engineering, Central South University, Changsha 410083, China;
2. Key Laboratory of Nonferrous Materials Science and Engineering, Ministry of Education,
Central South University, Changsha 410083, China;
3. School of Metallurgical Science and Engineering, Central South University, Changsha 410083, China;
4. School of Energy Science and Engineering, Central South University, Changsha 410083, China

Abstract:Lattice constants, total energies and densities of state of technetium(Tc) and rhenium(Re) with different crystalline structures were calculated with the GGA+PBE function, ultra-soft pseudo-potential and plane wave method in first-principles. The results were compared with those of projector augmented wave(PAW) method in first-principles and experimental data. The lattice stability results prove that HCP phase is the most stable phase, which agrees well with those of PAW method in first-principles and CALPHAD method. Further analyses of densities of state also give the same result of lattice stability for HCP-, FCC-, BCC-Tc and Re. Analyses of atomic populations show that the lattice stability of technetium and rhenium is probably related to the electrons in p and d state.

 

Key words: technetium; rhenium; lattice stability; first principles

ISSN 1672-7029
CN 43-1423/U

主管:中华人民共和国教育部 主办:中南大学 中国铁道学会 承办:中南大学
湘ICP备09001153号 版权所有:《铁道科学与工程学报》编辑部
------------------------------------------------------------------------------------------
地 址:湖南省长沙市韶山南路22号 邮编:410075
电 话:0731-82655133,82656174   传真:0731-82655133   电子邮箱:jrse@mail.csu.edu.cn