Abstract




 
   

Vol. 2, No. 1&2 (May 1989) 15-24   

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  MOLECULAR DYNAMICS SIMULATION OF POTASSIUM CHLORIDE MELTING (II. CONSTANT VOLUME AND CONSTANT PRESSURE SIMULATION OF FILLED SYSTEM)
 
 
S. Mohammad Amini

Department of Physics Isfehan University of Technology
Isfehan, Iran
 
 
( Received: November 1988 )
 
 

Abstract    We have used a simple ionic potential to simulate the melting of KCI pseudo-infinite crystal. Two MD simulations, one with constant Volume and the other with constant pressure condition are performed. These results are compared with the previous micro-sample simulation results. In the constant volume simulation the melting temperature increase substantially with increasing pressure. A method for constant pressure MD simulation of melting is discussed.

 
 

References   

1. See part I.
2. Amini, M. and Hockney, R. W. , J. Non-Crystalline Solids, Vol. 31, No. 447, (1979).
3. “American Inst. Phys. Handbook”, McGraw-Hill, NewYork, (1972).
4. Herzfeld, K. F. and Goeppert-Mayer, M., Phys. Rev., Vol. 46, No. 995, (1934).
5. Hockney, R. W. and Eastwood, J. W., “Computer Simulation Using Particles”, McGraw-Hill, (1981).
6. Adams, D. J. and McDonald, I. R., J. Phys. C, Solid St. phys., Vol. 7, No. 2761 , (1974).
7. Woodcock, L. V. and Singer, K., Trans. Faraday Sos., Vol. 67, No. 12, (1971)
8. Janz, G. J., “Molten Salts Handbook”, Academic Press, NewYork, (1967).





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