Artículo
hP8-to-cP4 structural transition in Ni3In compounds at high temperature and pressure: Theoretical assessment of compression and phase stability information
Fecha de publicación:
03/2024
Editorial:
Pergamon-Elsevier Science Ltd
Revista:
Calphad-Computer Coupling of Phase Diagrams and Thermochemistry
ISSN:
0364-5916
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
According to Webb et al. (1986) by heating the Ni3In (hP8) compound at 800–1200 under a pressure (P) of 6.5 GPa, a cP4 phase was formed, which reverted to hP8 when annealed at low pressure. A striking X-ray result is that the atomic volume (V) of cP4 was higher than that of hP8. Webb et al. determined the versus relations in samples quenched to room temperature and reported that the compressibility of the cP4 phase was significantly larger than that of the hP8 phase. These various findings have been theoretically analyzed in the current work by using ab initio density-functional-theory (DFT) calculations, including an account of the vibrational and electronic contributions to the thermodynamic properties. Calculations of the versus relations are used to reassess the compressibility relation between the cP4 and hP8 phases, and Gibbs energy calculations to characterize the relative stability of these structures. In particular, detailed comparisons are reported with the only information available on the thermal properties of the hP8 phase, viz., the Gibbs energy estimates obtained in CALPHAD-type phenomenological modeling of the Ni–In equilibrium diagram. The key qualitative result of the current work is that cP4 should be considered as a high-temperature phase, which might be stabilized by heating to the temperature chosen to anneal the hP8 material under pressure. On this basis it is suggested that the seemingly anomalous relative stability relations discussed by Webb et al. might be a consequence of considering only the effect of pressure on the cP4/hP8 relative phase stability.
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(CCT - MENDOZA)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - MENDOZA
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - MENDOZA
Articulos(CCT - PATAGONIA NORTE)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - PATAGONIA NORTE
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - PATAGONIA NORTE
Articulos(PROBIEN)
Articulos de INST. DE INVESTIGACION Y DES. EN ING. DE PROCESOS, BIOTECNOLOGIA Y ENERGIAS ALTERNATIVAS
Articulos de INST. DE INVESTIGACION Y DES. EN ING. DE PROCESOS, BIOTECNOLOGIA Y ENERGIAS ALTERNATIVAS
Citación
Bertoldi, Dalía Surena; Ramos, Susana Beatriz; Fernandez Guillermet, Armando Jorge; hP8-to-cP4 structural transition in Ni3In compounds at high temperature and pressure: Theoretical assessment of compression and phase stability information; Pergamon-Elsevier Science Ltd; Calphad-Computer Coupling of Phase Diagrams and Thermochemistry; 84; 3-2024; 1-7
Compartir
Altmétricas