A first principles calculation of Ni-16Cr and Ni-16Mo alloys



Título del documento: A first principles calculation of Ni-16Cr and Ni-16Mo alloys
Revista: Journal of applied research and technology
Base de datos: PERIÓDICA
Número de sistema: 000424106
ISSN: 1665-6423
Autores: 1
2
1
Instituciones: 1Defence Metallurgical Research Laboratory, Hyderabad, Andhra Pradesh. India
2Defence Research and Development Organization, Hyderabad, Andhra Pradesh. India
Año:
Periodo: Feb
Volumen: 15
Número: 1
País: México
Idioma: Inglés
Tipo de documento: Artículo
Enfoque: Aplicado, descriptivo
Resumen en inglés The present paper describes the structural stability and mechanical properties of the phase for Ni-16Cr and Ni-16Mo alloys using first principles density functional theory (DFT) within generalized gradient approximation (GGA). The equilibrium lattice constant values of these alloys are in good agreement with the experimental data obtained by X-ray diffraction technique. The formation energy per atom values suggests that the phase of both alloys is stable. The Ni-16Mo alloy is energetically more stable than Ni-16Cr. Both alloys satisfy the Born stability criteria in terms of elastic constants and are associated with ductile behaviour based on shear to bulk modulus ratios. Both alloys show an anisotropic behaviour. The Ni-16Mo alloy exhibits higher anisotropy than the Ni-16Cr one
Disciplinas: Ingeniería
Palabras clave: Ingeniería metalúrgica,
Aleaciones,
Níquel-cromo,
Niquel-molibdeno,
Estructura cristalina,
Propiedades físicas
Keyword: Metallurgical engineering,
Alloys,
Nickel-chromium,
Nickel-molybdenum,
Crystal structure,
Physical properties
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