Computational study of lattice dynamics and thermodynamic properties of energetic solid cyanuric triazide
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2020.109782
Abstract: Abstract The structural, vibrational and thermodynamic properties of the cyanuric triazide crystal is investigated through density functional theory (DFT) simulations within the dispersion corrected generalized gradient approximation (GGA + G06) by considering the norm conserving… read more here.
Keywords: cyanuric triazide; dynamics thermodynamic; study lattice; thermodynamic properties ... See more keywords
First-principles calculations of lattice dynamics and thermodynamic properties for Yb 14 MnSb 11
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Applied Physics"
DOI: 10.1063/1.5013601
Abstract: Systematic first-principles calculations were performed to study the lattice dynamics of Yb14MnSb11 and hence to obtain a wide range of its thermodynamic properties at high temperatures. The calculated results were analyzed in terms of the… read more here.
Keywords: thermodynamic properties; calculations lattice; lattice dynamics; principles calculations ... See more keywords