Implications of finite-size and surface effects on nanosize intercalation materi

2019-11-03 16:41:14

potential size surface compounds intercalation

责任者: Obrovac, M.N.;Dahn, J.R. 单位: Dept. of Phys., Dalhousie Univ., Halifax, NS, Canada 来源出处: Physical Review B (Condensed Matter)(Phys. Rev. B, Condens. Matter (USA)),2000/03/01,61(10):6713-19 摘要: A Monte Carlo simulation of a two-dimensional lattice gas with free boundaries is used to study the effects of surface and size on the chemical potential-composition curves of intercalation compounds. In particular we are interested in electrochemically active nanosize lithium intercalation compounds. Both surface and size effects were found to modify the chemical potential versus composition behavior of our model. By the manipulation of grain size and surface energy it may be possible to fine tune a materials chemical potential versus composition behavior 关键词: chemical potential;grain size;intercalation compounds;lattice gas;lithium compounds;Monte Carlo methods;nanostructured materials;surface energy;finite-size effects;surface effects;nanosize intercalation materials;Monte Carlo simulation;two-dimensional lattice gas;free boundaries;chemical potential-composition curves;electrochemically active nanosize lithium intercalation compounds;grain size;surface energy