TY - JOUR
T1 - Effects of pressure on structural, mechanical, and electronic properties of trigonal and monoclinic MgSiO3
AU - Gao, Juan
AU - Zeng, Wei
AU - Tang, Bin
AU - Fan, Dai He
AU - Liu, Qi Jun
AU - Chang, Xiang Hui
AU - Zhong, Mi
N1 - Publisher Copyright:
© 2020 Elsevier Masson SAS
PY - 2020/7
Y1 - 2020/7
N2 - We perform the first-principles calculation based on density-functional theory (DFT) to study the structural, electronic and mechanical properties of two MgSiO3 polymorphs (trigonal R‾3 and monoclinic P21/c) under pressure. The optimized lattice parameters of two MgSiO3 polymorphs under pressure are obtained and analyzed. Comparing the enthalpy values of the two structures under pressure, we find that monoclinic MgSiO3 will translate into trigonal structure in the range of 10 GPa–20 GPa. The relationship between the band structure and pressure is revealed. And we calculate the total density of state (TDOS) under different pressures and partial density of state (PDOS) under 0 GPa. The electron populations are obtained for trigonal and monoclinic MgSiO3. We systemically studied the mechanical properties of trigonal and monoclinic MgSiO3 under pressure including elastic constants, bulk modulus, shear modulus, Lamé's constants, Young's modulus, Poisson's ratio as well as B/G values. According to the modified Born stability conditions under pressure, trigonal MgSiO3 is stable from 0 GPa to 150 GPa, but monoclinic MgSiO3 is unstable from 80 GPa to 100 GPa.
AB - We perform the first-principles calculation based on density-functional theory (DFT) to study the structural, electronic and mechanical properties of two MgSiO3 polymorphs (trigonal R‾3 and monoclinic P21/c) under pressure. The optimized lattice parameters of two MgSiO3 polymorphs under pressure are obtained and analyzed. Comparing the enthalpy values of the two structures under pressure, we find that monoclinic MgSiO3 will translate into trigonal structure in the range of 10 GPa–20 GPa. The relationship between the band structure and pressure is revealed. And we calculate the total density of state (TDOS) under different pressures and partial density of state (PDOS) under 0 GPa. The electron populations are obtained for trigonal and monoclinic MgSiO3. We systemically studied the mechanical properties of trigonal and monoclinic MgSiO3 under pressure including elastic constants, bulk modulus, shear modulus, Lamé's constants, Young's modulus, Poisson's ratio as well as B/G values. According to the modified Born stability conditions under pressure, trigonal MgSiO3 is stable from 0 GPa to 150 GPa, but monoclinic MgSiO3 is unstable from 80 GPa to 100 GPa.
KW - Electronic properties
KW - First-principles calculations
KW - Mechanical properties
KW - MgSiO
KW - Structural properties
UR - http://www.scopus.com/inward/record.url?scp=85084182092&partnerID=8YFLogxK
U2 - 10.1016/j.solidstatesciences.2020.106261
DO - 10.1016/j.solidstatesciences.2020.106261
M3 - 文章
AN - SCOPUS:85084182092
SN - 1293-2558
VL - 105
JO - Solid State Sciences
JF - Solid State Sciences
M1 - 106261
ER -