منابع مشابه
Recent ab initio phase diagram studies: Iridium
The phase diagram of iridium is investigated using the Z methodology in conjunction with the VASP ab initiomolecular dynamics package. The Z methodology is a novel technique for phase diagram studies which combines the direct Z method for the computation of melting curves and the inverse Z method for the calculation of solid-solid phase boundaries. We compare our results to the available experi...
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The design of next generation β-type titanium implants requires detailed knowledge of the relevant stable and metastable phases at temperatures where metallurgical heat treatments can be performed. Recently, a standard specification for surgical implant applications was established for Mo-Ti alloys. However, the thermodynamic properties of this binary system are not well known and two conflicti...
متن کاملCarbon phase diagram from ab initio molecular dynamics.
We compute the free energy of solid and liquid diamond from first-principles electronic structure theory using efficient thermodynamic integration techniques. Our calculated melting curve is in excellent agreement with the experimental estimate of the graphite-diamond-liquid triple point and is consistent with shock wave experiments. We predict the phase diagram of diamond at pressures and temp...
متن کاملThe molybdenum-titanium phase diagram evaluated from ab-initio calculations
Abstract The design of next generation β-type titanium implants requires detailed knowledge of the relevant stable and metastable phases at temperatures where metallurgical heat treatments can be performed. Recently, a standard specification for surgical implant applications was established for Mo-Ti alloys. However, the thermodynamic properties of this binary system are not well known and two ...
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The impact of cation distribution on electronic structure and magnetic properties is investigated by the first-principle calculation. The structure optimization is based on generalized gradient approximation GGA exchange-correlation and projector augmented wave method. The optimized structures of inverse and normal copper ferrite are tetragonal c /a=1.06 and cubic, respectively. The optimized s...
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ژورنال
عنوان ژورنال: Crystals
سال: 2021
ISSN: 2073-4352
DOI: 10.3390/cryst11050537