Molecular dynamics simulation of crystal structure and heat capacity in perovskite-type molybdates SrMoO3 and BaMoO3
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2021.110609
Abstract: Abstract A molecular dynamics simulation approach is applied to investigate thermal expansion of the lattice parameters and heat capacities of SrMoO3 and BaMoO3 perovskite-type molybdates in the temperature range between 300 and 1000 K. The meaningful… read more here.
Keywords: dynamics simulation; heat; type molybdates; perovskite type ... See more keywords
First-principles study of elastic and thermal properties of scheelite-type molybdates and tungstates
Sign Up to like & getrecommendations! Published in 2020 at "Materials today communications"
DOI: 10.1016/j.mtcomm.2020.101089
Abstract: Abstract First-principles calculations are carried out to study the physical properties of scheelite-type AMoO4 molybdates and AWO4 tungstates (A = Ca, Sr, Ba, and Pb). We consider two flavors for the exchange-correlation functional, the local-density… read more here.
Keywords: molybdates tungstates; type molybdates; properties scheelite; first principles ... See more keywords