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2 years ago

K. Tokar

K. Tokar

INTRODUCTION METHODS

INTRODUCTION METHODS RESULTS DISCUSSION CONCLUSIONQHA approximation used to derive pT diagramDFT+GGA :: Static energy E stat(V)Lattice dynamics:PDOS g() ==> F phon(T, V)Free energy:G phas(T, p)=E stat(V) + F phon(T, V) + pVEffective chemical potential: phas(T, p) = G phas(T, p) /N :: p=const.Phase boundary:Locus of points {p,T} with condition:N – number of particles in the unit cell β(T, p)= (T, p) ===> {p, T}10

INTRODUCTION METHODS RESULTS DISCUSSION CONCLUSIONComplete Mg 2SiO 4phase diagram and triple point at high pressureTransition zoneCs=dp/dtP[GPa] = 22.72 ­ 0.0008*T[K]P[GPa] = 14.47+ 0.0051*T[K]P[GPa] = 24.68 ­ 0.0022*T[K]Where iswadsleyite II ??Triple point: phases meet at p=21.6 GPa, T=1400 KDissociation: ( ; ) ­ Mg 2SiO 4­­­> { MgO(periclase) + MgSiO 3(perovskite) }11

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