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TaC和Ta2C结构稳定性、电子结构及力学性能的研究简 总被引:1,自引:0,他引:1
采用基于密度泛函理论的平面波超软赝势方法对TaC和Ta2C的结构及结构稳定性、电子结构和力学性能进行了系统地分析和研究.研究结果表明:TaC的最稳定结构为岩盐构型(RS-TaC),而Ta2C在零压下的最稳定结构为C6-Ta2C,随着外压力的增大,在23.5GPa处最稳定结构转变为L′3-Ta2C.同时还计算分析了TaC和Ta2C稳定结构的电子结构特征,解释了该材料具有优异力学性能的微观机制,并计算分析了外压力对其力学性能的影响. 相似文献
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Nonlinear terahertz(THz) radiation from gas media usually relies on the asymmetric laser-induced current produced by ultra-intense two-color laser fields with a specific phase delay. Here a new scheme is proposed and theoretically investigated, in which the radiation is generated by spatially inhomogeneous fields induced by relatively low-intensity monochromatic lasers and an array of single triangular metallic nanostructures. Our simulations are based on the classical photocurrent model and the... 相似文献