Colloquium: Dr. Irais Valencia JaimeDr. Irais Valencia Jaime Department of Chemistry University of North Dakota
Prediction of New Crystal Structures by using Minima Hopping Method
In the last few years, the demand of low-cost energy storage, high energy density and friendly with the environment devices have been increasing quite rapidly. One of most used rechargeable batteries nowadays are the Li-ion batteries (LIB) [1,2]. In the basic set up, lithium-graphite is the most commonly used material as negative electrode in LIBs, mainly due to their low price, low working voltage, high energy density and long cycle life. However, the search of new Li alloys is still an on going research, due to the fact that the materials used nowadays have very low specific capacity compare with other lithium alloys. In this work, we use structural search methods, in particular the minima hopping method  to obtain novel crystal structures for Li-Silicon and Lithium-Gold systems. Minima hopping method is a methodology to predict crystal structures with the only knowledge of chemical composition of the system. In general, this approach can be of great use when experimental design and synthesis of new material becomes complex and the time dedicated to processing is not a guarantee of success, for example experiments at high pressure and temperature.
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