Derivation of potential model for LiAlO2 by simple and effective optimization of model parameters

Abstract Interatomic potentials of LiAlO 2 were constructed by a simple and effective method. In this method, the model function consists of multiple inverse polynomial functions with an exponential truncation function, and parameters in the potential model can be optimized as a solution of simultaneous linear equations. Potential energies obtained by ab initio calculation are used as fitting targets for model parameter optimization. Lattice constants, elastic properties, defect-formation energy, thermal expansions and the melting point were calculated under the constructed potential models. The results showed good agreement with experimental values and ab initio calculation results, which underscores the validity of the presented method.