Title of article :
Molecular-dynamics simulation of carbon in the clathrate structures
Author/Authors :
Sekkal، نويسنده , , W and Abderahmane، نويسنده , , S.Ait and Terki، نويسنده , , R and Certier، نويسنده , , M and Aourag، نويسنده , , H، نويسنده ,
Abstract :
Molecular dynamics calculations are performed for solid C34 and C46 using a Lennard-Jones potential. The calculated ground state properties, such as equilibrium lattice constant, bulk modulus, and cohesive energy are in good agreement with some other works. However, this study also calculates the thermal and elastic properties of these clathrate structures and they are compared with diamond structure.
Keywords :
Lennard-Jones potential , Ground state properties , Clathrate structures , Molecular dynamics calculations
Journal title :
Astroparticle Physics
