High pressure structural phase transitions in Sr from ab initio calculations

作     者：A. Phusittrakool T. Bovornratanaraks R. Ahuja U. Pinsook 

作者机构：Large-Scale Simulation Research Laboratory National Electronics and Computer Technology Center Pathumthani 12120 Thailand Department of Physics Faculty of Science Chulalongkorn University Bangkok 10330 Thailand Condensed Matter Theory Group Department of Physics Uppsala University Box 530 SE-751 21 Uppsala Sweden Applied Materials Physics Department of Materials and Engineering Royal Institute of Technology (KTH) S-100 44 Stockholm Sweden 

出 版 物：《Physical Review B》 (Phys. Rev. B Condens. Matter Mater. Phys.)

年 卷 期：2008年第77卷第17期

页      面：174118-174118页

核心收录：

学科分类：0808[工学-电气工程] 0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学] 

摘      要：The pressure-induced phase transition in strontium, including the recent experimental observation of high-pressure phase Sr-IV, was investigated theoretically using the projector augmented wave method. We also concentrated on the experimentally observed β-tin structure as this structure has never been found in any other alkaline-earth metals. The fcc-bcc phase transition was reproduced, but Sr-IV was found to be energetically more stable than the β-tin structure at all pressures. By considering enthalpy, the sequence of the phase transitions along the pressure range is fcc→bcc→Sr-IV. With some detailed examination, we concluded that the β-tin structure is either a metastable state or a coexisting phase, and further experimental investigation is suggested.