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The pressure dependences of elastic and lattice dynamic properties of AlAs from ab initio calculations
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Ab initio calculations,based on norm-conserving nonlocal pseudopotentials and density functional theory(DFT),are performed to investigate the structural,elastic,dielectric,and vibrational properties of aluminum arsenide(AlAs) with a zinc-blende(B3) structure and a nickel arsenide(B81) structure under hydrostatic pressure.Firstly,the path for the phase transition from B3 to B81 is confirmed by analyzing the energies of different structures,which is in good agreement with previous theoretical results.Secondly,we find that the elastic constants,bulk modulus,static dielectric constants,and the optical phonon frequencies vary in a nearly linear manner under hydrostatic pressure.What is more,the softening mode of the transversal acoustic mode at the X point supports the phase transition in AlAs. 相似文献
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全无机无铅卤化物钙钛矿已经成为重要的新一代太阳能电池材料.采用密度泛函理论的第一性原理研究了不同静水压下CsSnX3(X=I, Br, Cl)材料的晶体结构,电子结构和光学性能,并分析了其内在联系.结果表明施加静水压可使材料中Sn-X键长减小,使原子之间的耦合增强,带隙值减小,且随着卤族元素半径的增大,压力效应越明显;随着压力的增加,材料的吸收系数和复折射率增大,吸收光谱出现红移现象,在可见光区和近红外光区吸收增强.相比CsSnBr3和CsSnCl3,CsSnI3在可见光区吸收最佳且受压力作用影响最小,更适用于钙钛矿太阳能电池材料. 相似文献
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采用基于密度泛函理论的平面波赝势方法,研究了三轴加载的非静水压力和静水压力对铁从体心立方结构(bcc,α相)到六角密排结构(hcp,ε相)相变压力和磁性的影响,结果发现:在0—18 GPa压力范围内,相对静水压力条件,随着压力的升高,bcc结构的原子磁矩在非静水压力下降低得更快;在非静水压力下,相变更容易发生,相变压力随着非静水压力程度的增加而降低;并且对非静水压力对相变压力影响的物理机理进行了讨论.
关键词:
相变
非静水压力
第一性原理
铁 相似文献
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一种考虑静水压力和偏应力共同作用的相变临界准则 总被引:1,自引:0,他引:1
同时考虑静水压力和偏应力的影响,分别建立了“应力诱发”和“形变诱发”相变的临界准则.准则在主应力空间中给出的相变临界曲面呈现明显的拉压不对称性.在弹性阶段,偏应力对相变总是起促进作用.塑性屈服后,偏应力通过塑性功产生的温升影响相变临界面,从而对高温相到低温相转变起阻碍作用,反之起促进作用.静水压力对相变可能起促进作用,也可能起阻碍作用,取决于相变时材料的体积是膨胀还是收缩.建立的相变临界准则对准静态加载条件下的Fe-20%Ni-0.5%合金和Fe-30%Ni合金和一维应变冲击条件下的Fe-32%Ni-0.035%。C合金中的γ-α相变进行了拟合和预测,预测与实验结果有较好的吻合。在主应力空间中柱形屈服面可能与锥形相变临界面相交,从而在一定条件下将发生“形变诱发”相变和“应力诱发”相变间的转变,这一推论有待实验的验证。 相似文献
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Suspended twin-core f iber for optical switching 总被引:1,自引:1,他引:0
A kind of novel fiber, comprising two fiber cores which are suspended in air inside the outer cladding via a central thin membrane ,is proposed for optical switching application. When a hydrostatic pressure applied on the optical fiber, the pressure-induced refractive index change of the two fiber cores will contribute to the periodical change of the intensity of guided light in the fiber core. The mode coupling of two cores under different hydrostatic pressure and influences of each structure parameter of the proposed fiber on the switching nressure have been numerically invo.stigated. 相似文献
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塑性成型弹塑性有限元模拟的静水压力间接计算法 总被引:1,自引:0,他引:1
在单元内偏应力导数精度分析的基础上,了偏应力导数佳点逐层积分建立了修正的静水压力间接算法,将该方法应用于金属成型过程的弹塑性有限元模拟中,较好了解决了大步长时应力计算精度低的问题,提高了计算效率,算例表明,在变形总量和应变步长都较大的情况下。用庐方法计算得到的应力和变形载荷仍具有较好的精度。 相似文献
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Structural, Electronic and Elastic Properties of Cubic Perovskites SrSnO3 and SrZrO3 under Hydrostatic Pressure Effect
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Using the plane-wave pesudopotential (PWPP) method within the generalized gradient approximation (GGA'), we investigate the hydrostatic pressure induced effect on the structural, electronic and elastic properties of cubic perovskites SrSn03 and SrZr03. The pressure dependence of the lattice constants, some indirect and direct band gaps, the upper valence bandwidths, the elastic stiffness constants and the aggregate elastic moduli, as well as the Debye temperature are investigated. Our calculated ground-state results are in good agreement with the available experimental and theoretical data. 相似文献