本文關(guān)鍵詞： 硝基苯 單軸壓縮 靜水壓 含能材料　出處：《物理學(xué)報(bào)》2017年03期 　論文類型：期刊論文

【摘要】：采用第一性原理密度泛函理論結(jié)合經(jīng)典色散修正方法,對固態(tài)硝基苯在單軸壓縮下的基本結(jié)構(gòu)關(guān)系進(jìn)行了計(jì)算.靜水壓縮和單軸壓縮都壓縮到初始平衡體積的70%.將靜水壓下優(yōu)化后的晶胞體積、晶格參數(shù)以及平衡條件下的晶格能與實(shí)驗(yàn)值進(jìn)行了比較,均符合較好.同時,為了充分地表征固態(tài)硝基苯的各向異性,將硝基苯沿著三個晶格矢量的方向進(jìn)行單軸壓縮,把每個方向的應(yīng)力張量、能帶帶隙、每個原子能量的改變分別作為體積壓縮比的函數(shù)進(jìn)行了比較和分析.其中,最顯著的各向異性效應(yīng)是在體積壓縮比為0.76時,沿X軸壓縮導(dǎo)致硝基苯能帶帶隙閉合,體系呈金屬化;而靜水壓縮或沿Y軸和Z軸壓縮時體系始終呈半導(dǎo)體狀態(tài),帶隙均大于1.59 eV.為了充分理解這一各向異性特性,我們計(jì)算了硝基苯晶體的局域態(tài)密度和電荷密度分布,并對金屬化現(xiàn)象做出了合理的分析和解釋.在不同的壓力加載條件下,通過對不同物理量的計(jì)算,發(fā)現(xiàn)X軸方向是硝基苯晶體內(nèi)部最敏感的方向.這些各向異性效應(yīng)的研究將有助于人們在原子尺度上深入理解固態(tài)硝基苯的物理化學(xué)性質(zhì).
[Abstract]:The first principle density functional theory (DFT) combined with the classical dispersion correction method is used. The basic structural relationships of solid nitrobenzene under uniaxial compression are calculated. Both hydrostatic compression and uniaxial compression are compressed to 70 of the initial equilibrium volume. The unit cell volume is optimized under hydrostatic pressure. The lattice parameters and the lattice energy under equilibrium conditions are in good agreement with the experimental values. Meanwhile, in order to fully characterize the anisotropy of solid nitrobenzene, the uniaxial compression of nitrobenzene along the direction of three lattice vectors is carried out. The variation of stress Zhang Liang, band gap and atomic energy in each direction is compared and analyzed as a function of volume squeezing ratio. The most significant anisotropic effect is when the volume squeezing ratio is 0.76. The band gap of nitrobenzene energy band is closed and the system is metallized by X-ray compression, while the system is always semiconductor under hydrostatic compression or compression along Y-axis and Z-axis, and the band gap is larger than 1.59 EV. In order to fully understand this anisotropic property, the band gap is larger than 1.59 EV, and the band gap is larger than 1.59 EV in order to fully understand the anisotropy. The local density of states and the distribution of charge density of nitrobenzene crystal are calculated, and the metallization phenomenon is analyzed and explained reasonably. It is found that the X axis direction is the most sensitive direction in the crystal of nitrobenzene, and the study of these anisotropic effects will be helpful to understand the physical and chemical properties of solid nitrobenzene on atomic scale.
【作者單位】： 大連理工大學(xué)三束材料改性教育部重點(diǎn)實(shí)驗(yàn)室;中國工程物理研究院流體物理研究所沖擊波與爆轟物理國家實(shí)驗(yàn)室;
【基金】：國防基礎(chǔ)科研核基礎(chǔ)科學(xué)挑戰(zhàn)計(jì)劃(批準(zhǔn)號:JCKY2016212A501) 國家自然科學(xué)基金(批準(zhǔn)號:11674046) 中國博士后科學(xué)基金(批準(zhǔn)號:2016M592704) 大連理工大學(xué)超算中心資助的課題~~
【分類號】：TB34

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