Phonon and Thermodynamic Properties in YNi2B2C and LuNi2B2C from First-Principles Study
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Superconductivity and Novel Magnetism"
DOI: 10.1007/s10948-017-4442-5
Abstract: The thermodynamic properties of the tetragonal RNi2B2C (R=Y, Lu) are investigated by means of the density-functional theory (DFT) and density-functional perturbation theory (DFPT) within the quasiharmonic approximation (QHA). The phonon dispersion curves and phonon total… read more here.
Keywords: thermodynamic properties; luni2b2c first; properties yni2b2c; phonon thermodynamic ... See more keywords
Phonon and thermodynamic properties of bcc transition metals using MEAM potentials
Sign Up to like & getrecommendations! Published in 2019 at "Indian Journal of Physics"
DOI: 10.1007/s12648-019-01497-5
Abstract: Recently, Jin et al. (Appl. Phys. A 120:189, 2015 ) have improved the modified embedded atom method (MEAM) potentials for metals. The validity of those potentials for the body-centered cubic (bcc) transition metals, Cr, Fe,… read more here.
Keywords: thermodynamic properties; meam potentials; bcc transition; transition metals ... See more keywords
High pressure phonon and thermodynamic properties of Ru based intermetallics: A DFT investigation
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2018.06.036
Abstract: Abstract First-principles calculations have been carried out to investigate the structural, electronic, phonon and thermodynamic properties of RuX (X = Sc and Ti) intermetallic compounds within the framework of density functional theory. The ground state properties such… read more here.
Keywords: thermodynamic properties; phonon thermodynamic; investigation; high pressure ... See more keywords