화학공학소재연구정보센터
Solid State Ionics, Vol.108, No.1-4, 175-178, 1998
Molecular dynamics simulation in SrTiO3
We have executed the molecular dynamics (MD) simulation in SrTiO3 using the partially ionic model (PIM), and optimized the relevant potential parameters except for the effective charge of each ion. The room temperature crystal structure, the thermal expansion and the compressibility of SrTiO3 were found to be reproducible by MD simulation using PIM.