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First principles calculations on the high-pressure behavior of magnesite
First principles calculations high-pressure behavior magnesite
2012/4/1
The equation of state and high pressure (>200 GPa) behavior of magnesite were investigated
using first principles pseudopotential calculations based upon density functional theory within the
general...
Crystal chemistry of forsterite: A first-principles study
Crystal chemistry forsterite first-principles study
2012/4/5
Wepresenta?rst-principlesstudy(localdensityapproximation)ofthestructuralprop-
ertiesofforsteriteunderpressure.Thishighlyanisotropicmagnesiumorthosilicateisthe
mostabundantphaseoftheEarth!flsupperman...