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中国物理学会期刊

Y3Al5O12的热输运性质的第一性原理研究

CSTR: 32037.14.aps.59.2697

First-principles study of the thermal transport property of Y3Al5O12

CSTR: 32037.14.aps.59.2697
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  • 基于密度泛函微扰理论(DFPT)结合模守恒赝势方法进行晶格动力学模拟.得到了钇铝石榴石(YAG)的声子态密度、分波声子态密度和声子的色散谱.利用第一Brillouin区的特殊点取样方法,计算了YAG的比热容和布局数平均的声子群速度.在非谐相互作用下,利用Fermi黄金公式结合第一Brillouin区的特殊点取样方法,得出了YAG非谐声子平均自由程.综合考虑了两种声子散射机制,得到了YAG陶瓷的热导率.结果表明,对于YAG陶瓷,在低温时,晶界散射将对热阻起主要作用;在高于一定温度时,三声子相互作用对热阻的贡献将占主导地位.同时也从理论上证明了Sato等提出的在室温以上,YAG陶瓷与单晶的热导率的差异可以忽略的观点.所得到的热导率、比热容随温度的变化与实验结果很好地符合.

     

    Based on density functional perturbation theory (DFPT) combined with the norm-conserving pseudopotential method,the lattice dynamic simulation is presented. The total phonon density of states,partial phonon density of states and phonon dispersion spectrum of YAG are obtained. By using the special point sampling method within the first Brillouin zone,the special heat capacity and the population averaged group speed of phonon of YAG are calculated. The anharmonic phonon mean free path is calculated theoretically within anharmonic interaction and by using the Fermis golden rule scheme combined with the special point sampling method within the first Brillouin zone. We comprehensively considered two types of the phonon scattering mechanisms,the thermal conductivity of YAG ceramic is obtained. The result indicates that the grain boundary scattering plays a major role in the thermal resistance at low temperature in YAG ceramic,while the three-phonon interaction contribution to the thermal resistance will prevail above a certain temperature. Meanwhile,the viewpoint held by Y. Sato et al. that the difference of the thermal conductivity of between YAG ceramic and single crystal can be ignored above room temperature is theoretically proved. The temperature variations of the calculated thermal conductivity and special heat capacity agree well with the experimental results.

     

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