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                SEMINAR OF THE DYNAMICAL SYSTEMS GROUP
        Institute for Computational Sciences and Informatics
				CSI 929
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	   Thermal conductivity of MgO under pressure. A molecular 
                             dynamics study

			       Mark Kluge
		Laboratory for Computer Design of Materials
	   Institute for Computational Sciences and Informatics 
			George Mason University 

	Molecular dynamics (MD) simulations have been performed to
calculate the thermal conductivity of MgO as a function of pressure
between 0 and 225 GPa.  The potential used was the nonempirical 
variationally induced breathing (VIB) potential. The thermal 
conductivity was calculated using Green-Kubo theory, which relates 
the equilibrium energy-current autocorrelation function to the 
thermal conductivity tensor.  

	In this talk, the theory of the vibrational contribution to 
thermal conductivity will be discussed and results of simulations of 
thermal conductivity as a function of pressure will be
presented.  The low pressure results will be compared with 
experiment, and the pressure dependence of the thermal conductivity
will be compared to theoretical models.  

                         Monday , October 16 1995
                                  5:30 pm
                          Room 206, Science & Tech. I
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