Web14 apr. 2024 · We perform first-principles path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of LiF. Our simulations cover a wide density-temperature range of 2.08–15.70 gcm−3 and 104 –109 K. Since PIMC and DFT-MD accurately treat effects of atomic shell … Web1 nov. 2015 · MD simulation 1. Introduction Lithium cobalt oxide (LiCoO 2) has been the subject of growing attention worldwide especially because of its application as a cathode material in rechargeable lithium ion batteries. It has unique properties such as high specific capacity and energy, low self-discharge, and excellent cycle life [1].
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