First-principles calculations of lattice stability of technetium and rhenium

摘要：

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.

关键词： technetium rhenium lattice stability first principles

作者: TAO Hui-jin CHEN Wei-min ZHOU Wen WANG He-nan

作者单位: School of Materials Science and Engineering, Central South University, Changsha 410083, China Key La School of Materials Science and Engineering, Central South University,Changsha 410083, China Key Lab School of Energy Science and Engineering, Central South University, Changsha 410083, China

会议类型: 国际会议

会议名称: 2009 Frontier Symposium of China Postductors on Materrials Science(2009年中国博士后材料科学前言论坛)

会议地点: 长沙

会议语种:英文

页码: 780-784

在线出版日期: 2009-11-22（万方平台首次上网日期，不代表论文的发表时间）