@article{oai:kumadai.repo.nii.ac.jp:00024568,
 author = {Yoshimura, Ryo and Ohmura, Satoshi and 大村, 訓史 and Shimojo, Fuyuki and 下條, 冬樹},
 issue = {2},
 journal = {Physics Reports of Kumamoto University},
 month = {},
 note = {The structural and electronic properties of liquid MgSiO3 under pressure are investigated by ab initio molecular-dynamics simulations. At ambient pressure, most Si atoms have the same coordination even in the liquid state as in the crystallie phase, i.e., each Si atoms is bonded to two bridging oxygens twofold-coordinated to Si, and two nonbridging oxygens onefold-coodinated to Si. It is found that the structural defects, such as fivefold-or threefold-coordinated Si atoms, are always formed with the rearrangement of Si-O covalent bonds in the atomic diffusion processes. The population analysis clarifies that maximum of the diffusivity in the pressure dependence is originated from the increasing of the number of defects under compression.},
 pages = {293--299},
 title = {Ab initio Molecular-Dynamics Study of Structural and Electronic Properties of Liquid MgSiO3 under Pressure},
 volume = {13},
 year = {2010},
 yomi = {オオムラ, サトシ and シモジョウ, フユキ}
}