Simulation method for three-dimensional network silicon carbide based ceramic
A technology based on networked silicon carbide and analog methods, applied in special data processing applications, instruments, electrical digital data processing, etc., to achieve effective analysis and design, and accurate feature information
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[0043]1. Selection of potential energy function and dynamic calculation method
[0044] In molecular dynamics simulations, the position of each atom is determined by the Atoms vibrate at their minimum energy positions, determined by solving Newton's equations on the order of 1 femtosecond or 1 femtosecond (less than the vibrational period of atoms). The molecular dynamics system can be regarded as a system composed of many nonlinear springs and atoms that defines the external load, velocity and displacement conditions, and the output of the dynamics simulation is the trajectory and velocity of the atoms. The force on the i-th atom is the negative gradient of the potential energy function with the generalized coordinates of atom i as a variable,
[0045]
[0046] Among them, V is the potential function, is the total number of atoms in the model, is the position vector of the i-th atom. The key to computer simulation of molecular dynamics is to establish a potential ...
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