Variable-Charge Molecular Dynamics Model of UC, U2C3 и UC2 Crystals

Abstract

A potential model describing metallic, covalent and ionic bonding using dynamically varying charges is proposed. Parameters are restored by minimizing the total energy of UxCy crystals defined by charge states. A linear expansion model coefficients vs experimental data numerical consent is obtained.Исследование выполнено при финансовой поддержке Министерства науки и высшего образования Российской Федерации в рамках проекта № FEUZ-2020-0060

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