First-principles studies of structural stabilities and enthalpies of formation of refractory intermetallics: TM and TM3 (T = Ti, Zr, Hf; M = Ru, Rh, Pd, Os, Ir, Pt)

• Published in: Intermetallics Vol. 28; pp. 16 - 24
• Main Authors: Xing, Weiwei, Chen, Xing-Qiu, Li, Dianzhong, Li, Yiyi, Fu, C.L., Meschel, S.V., Ding, Xueyong
• Format: Journal Article
• Language: English
• Published: United States Elsevier Ltd 01.09.2012
• Subjects: A. Intermetallics; B. Thermodynamic and thermochemical properties; Density; E. Ab initio calculations; Enthalpy; FUNCTIONALS; Hafnium; Iridium; MATERIALS SCIENCE; Mathematical analysis; MELTING; PLATINUM; Refractories; Structural stability; B. Thermodynamic and thermochemical properties; E. Ab initio calculations; A. Intermetallics
• ISSN: 0966-9795; 1879-0216
• DOI: 10.1016/j.intermet.2012.03.033

Using first-principles local density functional approach, we have calculated the ground-state structural phase stabilities and enthalpies of formation of thirty-six binary transition-metal refractory TM and TM3 compounds formed by Group IV elements T (T = Ti, Zr, Hf) and platinum group elements M (M = Ru, Rh, Pd, Os, Ir, Pt). We compared our results with the available experimental data and found good agreement between theory and experiment in both the trends of structural stabilities and the magnitudes of formation enthalpies. Moreover, based on our calculated results, an empirical relationship between cohesive energies (ΔE) and melting temperatures (Tm) was derived as Tm = 0.0292ΔE/kB (where kB is the Boltzmann constant) for both TM and TM3 compounds. [Display omitted] ► Structural phase stabilities of thirty-six refractory compounds have been reported. ► Enthalpies of formation of thirty-six refractory compounds have been derived. ► A relationship between cohesive energies and melting temperatures was derived.