Si

I. About Silicon (www.webelements.com )

II. Ab initio Calculations

Ab initio calculations were carried out with the Vienna Ab initio simulation package (VASP), employing the projector augmented wave (PAW) and planewave methods. Unless specified, 2x2x2 Monk-Horst K-point grids have been used. Calculations were performed under periodic boundary conditions.  Ni electron configuration: [Ar]3d84s2. Energy cutoff: 331.0 eV. 

1. eos = equation of states. c.f., Rose's universal equation for the eos's of metals.  

2. cg = conjugate gradient energy minimization, i.e., atoms are relaxed using the conjugate gradient algorithm.

3. NVT ab initio molecular dynamics. Temperature is controlled by velocity scaling. Total timesteps: 1600; each timestep represents 5 fs. 

13. Classical MD employing preliminarily optimized EAM parameters to generate configurations for further EAM parameter refinement. This iterative process resembles the back-propagation method in artificial neuron networks.  

III. Fitting Results:      EAM      

• • Cubic spline parameters: potfit format 

  • Potential plot : pair function, embedding function, and density function 

  • Fitting accuracy: energies, forces, stresses

IV. Validation

V. Application

VI. External Potentials

VII. References:

1. Highly optimized empirical potential model of silicon

2. Molecular dynamics simulation of silicon sputtering: sensitivity to the choice of potential

3. Empirical interatomic potential for silicon with improved elastic properties. Tersoff PRB 1988

4. Silicon potentials investigated using density functional theory fitted neural networks 2008. Journal of Physics. Condensed Matter

5. Environment dependent interatomic potentials

6. A Modified EAM potential for Si 2007 

VII. Publications