Lattice thermal conductivities of zirconium carbide(ZrC_(x),x=1,0.75 and 0.5)ceramics with different carbon vacancy concentrations were calculated using a combination of first-principles calculations and the Debye-Cal...Lattice thermal conductivities of zirconium carbide(ZrC_(x),x=1,0.75 and 0.5)ceramics with different carbon vacancy concentrations were calculated using a combination of first-principles calculations and the Debye-Callaway model.The Gruneisen parameters,Debye temperatures,and phonon group velocities were deduced from phonon dispersions of ZrC_(x) determined using first-principles calculations.In addition,the effects of average atomic mass,grain size,average atomic volume and Zr isotopes on the lattice thermal conductivities of ZrC_(x) were analyzed using phonon scattering models.The lattice thermal conductivity decreased as temperature increased for ZrC,ZrC_(0.75) and ZrC_(0.5)(Zr2 C),and decreased as carbon vacancy concentration increased.Intriguingly,ZrC_(x) can be tailored from a thermal conducting material for ZrC with high lattice thermal conductivity to a thermal insulating material for ZrC_(0.5) with low lattice thermal conductivity.Thus,it opens a window to tune the thermal properties of ZrC_(x) by controlling the carbon vacancy content.展开更多
基金supported by the Ceramics Program in the U.S.National Science Foundation(DMR 1742086)。
文摘Lattice thermal conductivities of zirconium carbide(ZrC_(x),x=1,0.75 and 0.5)ceramics with different carbon vacancy concentrations were calculated using a combination of first-principles calculations and the Debye-Callaway model.The Gruneisen parameters,Debye temperatures,and phonon group velocities were deduced from phonon dispersions of ZrC_(x) determined using first-principles calculations.In addition,the effects of average atomic mass,grain size,average atomic volume and Zr isotopes on the lattice thermal conductivities of ZrC_(x) were analyzed using phonon scattering models.The lattice thermal conductivity decreased as temperature increased for ZrC,ZrC_(0.75) and ZrC_(0.5)(Zr2 C),and decreased as carbon vacancy concentration increased.Intriguingly,ZrC_(x) can be tailored from a thermal conducting material for ZrC with high lattice thermal conductivity to a thermal insulating material for ZrC_(0.5) with low lattice thermal conductivity.Thus,it opens a window to tune the thermal properties of ZrC_(x) by controlling the carbon vacancy content.
