Calculation of the density and heat capacity of silicon by molecular dynamics simulation

The density and molar heat capacity at constant pressure of silicon have been determined with use of molecular dynamics (MD) simulation. The interaction between silicon atoms was expressed by the Sttilinger-Weber potential and MD calculation was conducted on crystalline, liquid and amorphous states of silicon at temperatures between 100 and 3000 K. The density and heat capacity obtained are shown as follows: Density (ρ) in gcm: Crystalline silicon ρ = 2.33 − 2.19×10T (100 1700 K)