Denis S. Ryabov1, Igor V. Kosarev2,3, Daxing Xiong4, Aleksey A. Kudreyko5, Sergey V. Dmitriev2,6,*
CMC-Computers, Materials & Continua, Vol.82, No.3, pp. 3797-3820, 2025, DOI:10.32604/cmc.2025.062079
- 06 March 2025
Abstract Molecular dynamics (MD) is a powerful method widely used in materials science and solid-state physics. The accuracy of MD simulations depends on the quality of the interatomic potentials. In this work, a special class of exact solutions to the equations of motion of atoms in a body-centered cubic (bcc) lattice is analyzed. These solutions take the form of delocalized nonlinear vibrational modes (DNVMs) and can serve as an excellent test of the accuracy of the interatomic potentials used in MD modeling for bcc crystals. The accuracy of the potentials can be checked by comparing the… More >
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