Free energy and entropy of diffusion by ab initio molecular dynamics: Alkali ions in silicon

[[abstract]]We have calculated the free energy of diffusion for lithium, sodium, and potassium ions in crystalline silicon by combining a thermodynamical integration method with ab initio molecular dynamics simulations. The entropy of diffusion is found to be negative, and its magnitude increases with increasing atomic size of the diffusing species.[[incitationindex]]SCI[[booktype]]紙本[[booktype]]電子