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cond-mat.mtrl-sci2024★ 5 cited
High temperature and pressure thermoelasticity of hcp metals from ab initio quasi-harmonic free energy calculations: the beryllium case
Xuejun Gong, Andrea Dal Corso
We present a systematic ab initio study of the temperature and pressure dependent thermoelastic properties of hcp beryllium within the quasi-harmonic approximation (QHA). The accur…
cond-mat.mtrl-sci2024★ 12 cited
Ab initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure
Xuejun Gong, Andrea Dal Corso
We present the ab-initio thermoelastic properties of body-centered cubic molybdenum under extreme conditions obtained within the quasi-harmonic approximation including both the vib…