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The Cs/K Exchange in Muscovite Interlayers: An Ab Initio Treatment
Ab Initio Cation Exchange Cesium Clay Defects Density Functional Theory Exchange Energy Isomorphic Substitution Mica Muscovite
2011/12/5
Abstract: Plane-wave pseudopotential total energy calculations have been applied to investigate the structure and energetics of the Cs/K exchange into interlayer sites in muscovite mica. Novel muscovi...
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...
Structure and dynamics of protonated Mg2SiO4: An ab-initio molecular dynamics study
Structure protonated Mg2SiO4 ab-initio molecular dynamics study
2012/4/6
WestudiedstructuralanddynamicalpropertiesofH absorbedinMg SiO byab-initiomoleculardynamics.We?rstcalculatedthe T 0equationofstateofpureforsteriteasafunctionofpressure,andwedeterminedtherelativestabili...
Ab-initio synthesis and TEM confirmation of antigorite in the system MgO-SiO2-H2O
Ab-initio synthesis TEM confirmation antigorite system MgO-SiO2-H2O
2012/4/5
Forthe?rsttime,chemicallypure,nearlysingle-phaseantigorite,Mg Si O (OH) ,wassynthesizeddirectlywithoutusingseeds.Startingmaterialwasastoichiometricmix-tureofpreviouslysynthesizedtalcandbrucite.Synthes...
All-atom ab initio energy minimization of the kaolinite crystal structure
All-atom ab initio energy minimization kaolinite crystal structure
2012/4/5
Calculationsthatminimizetheenergyandoptimizethegeometryofallatomiccoor-
dinatesfortwoproposedkaolinitecrystalstructureswereperformedusinga?rst-princi-
ples,quantumchemicalcodebasedonlocaldensityfunc...
Ab initio calculation of the pleochroism of fayalite
Ab initio calculation pleochroism fayalite
2012/4/5
Opticalpropertiesoffayalite,Fe SiO ,havebeenobtainedfromabinitiocalculationsonthebasisoftheself-consistentenergybandstructure.Thesemi-relativistic,extended
linear-augmentedplanewavemethod(ELAPW)wasus...
Aperiodic ab initio Hartree-Fock LCAO study wasperformed on the 1:1 sheet silicate lizardite, Mg3SiP,(OH)4, which has P31m symmetry. Atotal of 258 atomic orbitals were described using double-zeta-qual...
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...
Ab initio calculation of electric-field--gradient tensors of forsterite
Ab initio calculation electric-field--gradient tensors forsterite
2012/4/5
Abinitio band-structure calculations based on the density functional theory have been performed for forsterite to obtain, witha parameter-free model, electric-field gradients for all nuclei. Calculati...
An ab initio study of the compressional behavior of forsterite
ab initio study the compressional behavior forsterite
2012/4/5
Abinitio calculations using the local density approximation and pseudo potentials were made on forsterite from 0 to 700 kbar. Our calculations are generally consistent with almost all the experimental...