排序方式: 共有11条查询结果,搜索用时 15 毫秒
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采用真空蒸发工艺制备镱薄膜传感器,在小于1 GPa压力范围内对未经任何处理和300 ℃真空热处理1 h两组镱薄膜传感器进行准静态加载标定,后者的压阻系数明显高于前者,并且大于箔式镱传感器的压阻系数,结合扫描电镜和电学性能测试分析,发现热处理有助于薄膜晶粒长大,降低薄膜电阻率,从而提高了镱薄膜传感器的压阻灵敏度。XRD测试分析结果表明,加压有促使薄膜晶粒长大的趋势。镱薄膜传感器制作工艺简单、性能稳定,在工业中具有广泛的用途。 相似文献
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利用第一性原理分子动力学方法,对炸药降解产物CO在温度5 000 K、压力25 GPa条件下的化学过程进行了研究。计算得到的最终产物主要由C3O2、CO2和C2O2组成。通过对CO、C3O2、CO2和C2O2组成的混合物体系的振动性质进行分析,发现计算得到的红外光谱与一些理论和实验结果一致;体系的径向分布函数表明,最终产物具有高密度流体的特征;同时还分析了CO、C3O2和CO2的态密度。结果表明:CO在温度5 000 K、压力25 GPa 这一特定条件下的反应主要归因于高温高压下CO分子间的剧烈碰撞;在形成这些产物的过程中没有发现有明显的过渡态存在。 相似文献
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Theoretical study on the structural,mechanical, electronic properties and QTAIM of CrB_4 as a hard material 下载免费PDF全文
Using the first-principles calculations based on spin density functional theory(DFT), we investigate the structure,elastic properties, and electronic structure of Pnnm-CrB4. It is found that Pnnm-CrB_4 is thermodynamically and mechanically stable. The calculated elastic properties such as the bulk modulus, shear modulus, Young's modulus, and Poisson's ratio indicate that CrB_4 is an incompressible material. Vicker's hardness of Pnnm-CrB_4 is estimated to be 26.3 GPa, which is in good agreement with the experimental values. The analysis of the investigated electronic properties shows that PnnmCrB_4 has the metallic character and there exist strong B–B and Cr–B bonds in the compound, which are further confirmed by Bader's quantum theory of atoms in molecules(QTAIM). Thermodynamic properties are also investigated. 相似文献
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A first-principles plane wave method with the ultrasoft pseudopotential scheme in the frame of the density functional theory (DFT) is performed to calculate the lattice parameters a and c, the bulk modulus B0 and its pressure derivative B0 of the zinc-blende GaAs (ZB-GaAs), rocksalt GaAs (RS-GaAs), CsCl-GaAs, NiAs- GaAs and wurtzite GaAs (WZ-GaAs). Our results are consistent with the available experimental data and other theoretical results. We also calculate the phase transition pressures among these different phases. The results are satisfactory. 相似文献
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Structural and Thermodynamic Properties of Gallium Arsenide with Hexagonal Wurtzite Structure from First-Principles Analysis 下载免费PDF全文
A first-principles plane wave method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation (GGA) is performed to calculate the lattice parameters, the bulk modulus Bo and its pressure derivative B~o of the hexagonal wurtzite GaAs (w-GaAs) by the Cambridge serial total energy package (CASTEP). Our calculations show that the most stable structure of the w-GaAs corresponds to the axial ratio c/α = 1.651 and the internal parameter u = 0.374, consistent with other theoretical results. Also, the thermodynamic properties of the w-GaAs are investigated from the quasi-harmonic Debye model. The dependences of the normalized lattice parameters α/α0, c/c0, the axial ratio c/α, the normalized volume V/V0, the heat capacity Cv and the thermal expansion α on pressure P and temperature T are also obtained successfully. 相似文献
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利用平面波赝势密度泛函方法,结合广义梯度近似,对纤维锌矿GaN的结构和热力学性质进行了计算,发现纤维锌矿结构GaN的最稳定的结构对应的结构参数为:u=0.3769,c/a=1.628,a=3.204,andc=5.216,所得结果与实验和其他理论的结果相符.通过准谐德拜模型,我们还成功得到了w-GaN的相对体积、热膨胀系数、热容和德拜温度等热力学量. 相似文献
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使用DFT的B3LYP方法对几种咪唑二氧杂环化合物的分子结构、红外光谱、生成焓、爆轰性能和化学/热稳定性进行了研究.四种不同含能基团-NO2,-NH2,-N3和-ONO2对该化合物各项性能的影响进行了比较.结果表明-NO2和-ONO2基团有效地增加了化合物的密度,而-N3基团极大地增加了化合物的生成焓.其中-NO2取代物爆轰性能接近1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane,-ONO2取代物的爆轰性能低于hexahydro-1,3,5-trinitro-1,3,5-triazine.自然键轨道分析表明,这些化合物中相对较弱的键为取代基和咪唑环之间的键,以及二氧杂环中的C-O键.吸电子基团(-NO2, -N3和-ONO2)在分子中产生了明显的诱导效应,减弱了基团与咪唑环之间的链接,降低了对应键的键裂解能.研究表明基团的电负性与化合物的稳定性有关.考虑到化合物的爆轰性能和热稳定性,DNTNDI化合物满足高能量密度材料的要求. 相似文献