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采用Gaussian03程序及密度泛函(B3P86)方法,对Zr原子利用外部基函数8s7p3d,对H2(D2,T2)利用6-311g**全电子基函数,优化了在外电场作用下ZrH2分子微观结构,研究了锆与氢同位素气体反应的热力学函数及氢同位素平衡压力随温度和外电场的变化关系.研究表明:随着正向电场的增加,分子微观结构及其气体平衡压力发生明显变化.在293.16K,外电场从-0.004 a.u.到0.004 a.u.变化时,氢平衡压力相差六个数量级.说明外电场对金属氢化物的热力学函数具有一定的影响. 相似文献
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The electronic,optical,and thermodynamical properties of tetragonal,monoclinic,and orthorhombic M_3N_4(M=Si,Ge,Sn):A first-principles study 下载免费PDF全文
A detailed study of the M_3N_4(M = Si,Ge,Sn) nitrides in their tetragonal,monoclinic and orthorhombic phases has been performed with the plane-wave pseudo-potential method combined with the quasi-harmonic approximation,including the phononic effects.We rationalize the main puzzle,i.e.,the fundamental properties of these phases are unclear,by calculating the crystal structures,density of states,and optical properties.The direct band gaps of t-Ge_3N_4,m-Si_3N_4,and o-Ge_3N_4 benefit the opto-electrical properties,t-,m-,and o-Si_3N_4 can be used as refractive materials while m-M_3N_4(M = Si,Ge,Sn) are optically transparent in the visible light region.Our results improve the understanding of the detailed electronic structures of all compounds,as well as the influences of electronic structure on their stabilities.Furthermore,we find that thermodynamic quantities are sensitive to structures and,therefore,depend on various temperature and pressure conditions. 相似文献
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为了解决强噪声环境下的相干光通过散射介质聚焦与成像问题,本文提出分数评估法,利用该方法对入射光的相位分布进行迭代优化。分数评估法的基本思想是在优化迭代过程中,通过参考目标光强值赋分的方式对相位值进行评估和考量。通过二元相位优化的方式提升迭代程序运行的速度,缩短聚焦时间,以便将该方法运用于动态散射介质。将该方法与蚁群算法对比,结果发现,分数评估法在强噪声环境下仍然能够实现散射聚焦,而蚁群算法在强噪声环境下失效。实验测得分数评估法的焦点光强是优化前散斑平均光强的71.4倍。因此,对于今后在生物成像、光电检测等应用领域,应当优先考虑使用分数评估法优化入射光的波面以提升成像或聚焦的分辨率和清晰度。 相似文献