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Theoretical Research and Design for Thermal Properties of Cd_(1-x)Zn_xS

WAN Fuchenga,b,TANG Fulinga,b,LU Wenjiangb,SI Fengjuana,BAO Hongweia,b,XUE Hongtaoa,b(a.State Key Laboratory of Gansu Advanced Non-ferrous Metal Materials b.Key Laboratory of Non-ferrous Metal Alloys and Processing of Ministry of Education, School of Material Science and Engineering,Lanzhou University of Technology,Lanzhou 730050,China)  
Classical atomistic simulations based on lattice dynamics theory and Born core-shell model were performed to systematically study the crystal structure and thermal properties of Cd1-xZnxS(x =0,0.25,0.5,0.75,1).The authors calculate thermal properties such as the coefficient of thermal expansion,Grüneisen parameter,phonon density of states,specific heat,and Debye temperature at different temperatures and for different Zn-doping concentrations.It is found that the lattice constant decreases as Zn-doping concentration increases.Both the specific heat of constant volume and the coefficience of thermal expansion of Cd1-xZnxS increase and saturate as the temperature increases,and they also slightly inrease with the increasing of Zn-doping concentrations.With x increases from 0 to 1,Grüneisen parameter inreases from 0.78 to 0.94 at 0 K,and the minimum of Debye temperature increases from 197 K to 203 K at 70 K.Some simulation results correspond with experimental data,and we anticipate our results will be helpful to select the base on which Cd1-xZnxS materials are prepared.
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