A reactive force field for lithium–aluminum silicates with applications to eucryptite phases
نویسندگان
چکیده
منابع مشابه
A reactive force field for lithium–aluminum silicates with applications to eucryptite phases
We have parameterized a reactive force field (ReaxFF) for lithium–aluminum silicates using density functional theory (DFT) calculations of structural properties of a number of bulk phase oxides, silicates and aluminates, as well as of several representative clusters. The force field parameters optimized in this study were found to predict lattice parameters and heats of formation of selected co...
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ژورنال
عنوان ژورنال: Modelling and Simulation in Materials Science and Engineering
سال: 2011
ISSN: 0965-0393,1361-651X
DOI: 10.1088/0965-0393/20/1/015002