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Ab initio calculations on point defects in forsterite (Mg2SiO4) and implications for diffusion and creep
Ab initio calculations point defects forsterite Mg2SiO4 diffusion creep
2012/4/6
Abinitiocalculationsonsimpleionicvacanciesinforsteriteshowthattherearelargeenergeticdifferencesbetweenvacanciesonnonequivalentsites.OxygendefectsontheO3sitearebetween1and3eVlowerinenergythanontheO2and...
Ab initio calculations on aluminosilicate Q3 species: Implications for atomic structures of mineral surfaces and dissolution mechanisms of feldspars
Ab calculations aluminosilicate Q3 species Implications for atomic structures dissolution mechanisms of feldspars
2012/4/6
Molecularorbitalcalculations onvariousaluminosilicate Q3T-OHandbridging0spe-cieswereperformed to modelatomic structural changesonmineralsurfacesthat occuras
a function ofpH. Calculatedvibrational fre...