Open AccessFormation abilities and electronic properties of Mg-TM-H (TM = Sc, Ti, V, Y, Zr, Nb) crystal
Author(s) -
邓永和,
刘京铄
Publication year - 2011
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.60.117102
Subject(s) - enthalpy , materials science , standard enthalpy change of formation , standard enthalpy of formation , metal , density functional theory , chemistry , thermodynamics , decomposition , electronic structure , hydride , computational chemistry , physics , metallurgy , organic chemistry
Theoretical studies of structures, cohesive energies,reaction enthalpies and densities of states (DOSs) of Mg7TMH16 (TM=Sc, Ti, V, Y, Zr, Nb) compounds are performed using the first-principles method based on the density functional theory in the generalized gradient approximation. The cohesive energies are calculated to analyze the stability, and the formation abilities of Mg7TiH16 and Mg7NbH16 are stronger than others. The obtained formation enthalpy for hydride Mg7TMH16 is used to investigate the possible pathways of formation reaction. The calculated formation enthalpy changes show that the decomposition temperature of Mg7TMH16 is lower than that of MgH2. The electronic DOSs reveal that all the hydrides studied here exhibit metallic characteristics.