Pressure-Induced Phase Transition and Mechanical Properties of Mg2Sr Intermetallics

Materials

Haiyan Yan¹  Baobing Zheng²  Xingming Han³ 

[1] College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, China;College of Physics and Optoelectronics Technology, Nonlinear Research Institute, Baoji University of Arts and Sciences, Baoji 721016, China;Department of Computer Science, Baoji University of Arts and Sciences, Baoji 721016, China;

关键词: intermetallics;    phase transition;    elastic anisotropy;    electronic structure;   

DOI  :  10.3390/ma9110902

来源: DOAJ

【 摘 要 】

A pressure-induced phase transition of Mg2Sr intermetallics from the low-pressure C14-type phase to an orthorhombic phase (space group Cmcm, Z = 4) at a high pressure of 21.0 GPa was firstly predicted using first-principles calculations combined with unbiased swarm structure searching techniques. The phase transition was identified as a first-order nature with a volume drop of 4.7%, driven by the softening of elastic behavior at high pressure. Further phonon calculations indicate that the newly predicted orthorhombic phase is dynamically stable at high pressure and ambient pressure. The mechanical properties including the elastic anisotropy of this orthorhombic phase were thus fully studied at ambient pressure. The elastic anisotropy behavior of this orthorhombic phase was investigated by the distributions of elastic moduli. The evidence of the bonding nature of Mg–Sr was also manifested by density of states (DOS) and electronic localization function (ELF) calculations.

【 授权许可】

Unknown