Scientific Reports · 2020 · 18 citations · 26 references
Natural SciencesEarth SciencesMaterials ScienceCrystal StructureSolid State PhysicsSolid-state ChemistryInorganic MaterialsIron OxidesMetalsMineral ChemistryMineral StabilityMineral ThermodynamicsAb Initio CalculationsAmbient Pressure EffectsHigh-pressure ExperimentsHigh-temperature ExperimentsMeteorite MineralogyMineral Stability FieldsOrthorhombic SystemStatic Pressure
Abstract An orthorhombic modification of (Fe,Ni) 2 P, allabogdanite, found in iron meteorites was considered to be thermodynamically stable at pressures above 8 GPa and temperatures of 1673 K according to the results of recent static high-pressure and high-temperature experiments. A hexagonal polymorphic modification of (Fe,Ni) 2 P, barringerite, was considered to be stable at ambient conditions. Experimental investigation through the solid-state synthesis supported by ab initio calculations was carried out to clarify the stability fields of (Fe,Ni) 2 P polymorphs. Both experimental and theoretical studies show that Fe 2 P-allabogdanite is a low-temperature phase stable at ambient conditions up to a temperature of at least 773 K and, therefore, is not necessarily associated with high pressures. This is consistent with the textural relationships of allabogdanite in iron meteorites.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
First principles phonon calculations in materials science
Atsushi Togo, Isao Tanaka · Scripta Materialia · 2015 · 11.3K citations · Full text