TY - JOUR
T1 - High-pressure structural study of α -Mn
T2 - Experiments and calculations
AU - Magad-Weiss, Logan K.
AU - Adeleke, Adebayo A.
AU - Greenberg, Eran
AU - Prakapenka, Vitali B.
AU - Yao, Yansun
AU - Stavrou, Elissaios
N1 - Publisher Copyright:
© 2021 American Physical Society.
PY - 2021/1/7
Y1 - 2021/1/7
N2 - Manganese, in the α-Mn structure, has been studied using synchrotron powder x-ray diffraction in a diamond anvil cell up to 220 GPa at room temperature combined with density functional calculations. The experiment reveals an extended pressure stability of the α-Mn phase up to the highest pressure of this study, in contrast to previous experimental and theoretical studies. On the other hand, calculations reveal that the previously predicted hcp Mn phase becomes lower in enthalpy than the α-Mn phase above 160 GPa. The apparent discrepancy is explained due to a substantial electron transfer between Mn ions, which stabilizes the α-Mn phase through the formation of ionic bonding between monatomic ions under pressure.
AB - Manganese, in the α-Mn structure, has been studied using synchrotron powder x-ray diffraction in a diamond anvil cell up to 220 GPa at room temperature combined with density functional calculations. The experiment reveals an extended pressure stability of the α-Mn phase up to the highest pressure of this study, in contrast to previous experimental and theoretical studies. On the other hand, calculations reveal that the previously predicted hcp Mn phase becomes lower in enthalpy than the α-Mn phase above 160 GPa. The apparent discrepancy is explained due to a substantial electron transfer between Mn ions, which stabilizes the α-Mn phase through the formation of ionic bonding between monatomic ions under pressure.
UR - http://www.scopus.com/inward/record.url?scp=85099199092&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.103.014101
DO - 10.1103/PhysRevB.103.014101
M3 - 文章
AN - SCOPUS:85099199092
SN - 2469-9950
VL - 103
JO - Physical Review B
JF - Physical Review B
IS - 1
M1 - 014101
ER -