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排序方式: 共有436条查询结果,搜索用时 15 毫秒
1.
基于密度泛函理论(DFT)第一性原理方法,研究了Si、Ni、Mn、Cr、Mo在fcc-Fe/NbX (X=C, N)界面的偏析行为,并分析了合金元素偏析对界面体系的影响。结果表明,fcc-Fe/NbN界面结合强度相较于fcc-Fe/NbC界面结合强度略有提升;Si稳定存在于Fe基体中,Ni、Mn在界面有轻微偏析倾向,Cr、Mo在界面和NbX (X=C,N)内均存在偏析,其中,Mo向界面偏析倾向更大;Cr、Mo偏析在fcc-Fe/NbC界面一定程度上降低了界面的结合能力,但体系稳定性有所提升,Cr、Mo偏析在fcc-Fe/NbN界面一定程度上提高了界面的结合能力,但Mo使得体系稳定性下降。  相似文献   
2.
Similar to the canonical antiferroelectric (AFE) compound PbZrO3 in Pb(Zr,Ti)O3 solid-solutions, the presence of double hysteresis loops and that of electric field–induced phase transitions are important characteristics of NaNbO3 AFE materials; yet the phase transition behavior in the latter system is typically irreversible with the related mechanisms not fully understood. Here, we explore the phase transition mechanism of ferroelectric and AFE phases in NaNbO3 based on measurements of single crystals with different directions in conjunction with density-functional theory (DFT) calculations. The tilting and distortion behaviors of the [NbO6] octahedra are explained by DFT, and the ion displacement in the lattice is traced. The tilting and distortion behaviors of the [NbO6] octahedra with different orientations are compared. We confirm that the tilt and distortion of the [NbO6] octahedra along the [1 1 1] direction is the main reason to improve the stability of AFE phase. This conclusion is verified by the experimental characterizations of large-size NaNbO3 single crystals successfully obtained in this study.  相似文献   
3.
The carbon vacancy in high-entropy carbides (HECs) has a significant impact on their physical and chemical properties, yet relevant studies have still been relatively few. In this study, we investigate the surface energies of HECs with variable carbon vacancies through first-principles calculations. The results show that the surface energy of the (1 0 0) surface of the stoichiometric HECs is significantly lower than that of (1 1 1) surface. With the decrease in carbon stoichiometry, the surface energies of both (1 0 0) and (1 1 1) surfaces increase gradually, which is mainly due to the weakening of covalent bonding and the decrease of metal Hirshfeld-I (HI) charges. However, the surface energy of (1 0 0) surface increases more quickly than that of (1 1 1) surface and will exceed that of (1 1 1) surface when the carbon stoichiometry decreases to a certain extent, which is primarily attributed to the greater decrease rate of metal HI charges of (1 0 0) surface.  相似文献   
4.
Knowledge on the mechanical and thermophysical properties of ZnO·nAl2O3 is essential for practical applications. Based on the first-principles calculations and the bond valence method, the disordered spinel-type structure of ZnO·nAl2O3 (n = 1–4) was constructed to investigate the composition-dependent mechanical and thermophysical properties. The effects of cation substitution on the hardness, elastic modulus, thermal expansion, and thermal conductivity were revealed from the insights into the chemical bonds. At a higher n, the tetrahedral bond is stronger, manifested as its higher hardness and bulk modulus as well as smaller thermal expansion coefficient. Meanwhile, the octahedral bond is weaker, leading to the lower hardness and bulk modulus, along with the larger expansion coefficient. In consequence, the hardness and elastic moduli of ZnO·nAl2O3 are improved moderately while the expansion coefficient is decreased with the rise of n. Due to the different vibration characteristics of ZnIV and AlIV, the cation disorder in the 8a site provides the primary source of phonon scattering, resulting in the dramatic reduction of thermal conductivity as n increases. The understanding offers guidance on the application-oriented design of new oxide spinels.  相似文献   
5.
在总结前人钨中空位及其团簇的能量学和动力学行为的研究成果基础上,采用第一性原理方法系统计算了钨中空位及其团簇的结合能和扩散能垒。研究发现,交换关联泛函PW91和PBE较PBEsol、AM05和LDA更适合用于计算钨空位的能量学性质。基于第一性原理计算结果对文献中单空位形成能、双空位作用性质等争议性问题进行了讨论,并对钨经验势进行了评估。研究结果表明,钨中孤立单空位间总是相互排斥,而空位团簇(Vn>3)对单空位具有很强的吸引作用,其结合能随着所含空位个数增多呈现波动性增大的趋势。空位团簇稳定结构可通过最小化Wigner-Seitz表面积来确定,其结合能与Vn与Vn-1之间的Wigner-Seitz面积之差呈正比。  相似文献   
6.
High-entropy carbides (HECs) are regarded as potential candidate structural materials with attractive mechanical properties due to their ultra-high hardness. It is essential to reveal the atomic and electronic basis for strengthening mechanism in order to develop the advanced HECs. In the present work, C (M = Nb, Ti, V) are selected as case studies. The effects of transition metals (M) on the lattice parameters, bulk modulus, enthalpy of formation, electron work function (EWF), and bonding morphology/strength of HECs are comprehensively studied by first-principles calculations. It is found that the lattice parameters, equilibrium volumes, and bulk modulus of HECs are improved with the increase of M atomic volumes. The atomic-size differences among various groups of elements not only result in the lattice mismatch/distortion but also contribute to the formation of weak spots. In the view of bonding charge density, the electron redistributions caused by the coupling effect of the lattice distortion and valance electron differences can be revealed obviously, which identify the different bonding strength. Moreover, in terms of EWF, the proposed power-law-scaled hardness of HECs is validated and matches well with those reported theoretical and experimental results, providing a strategy to design advanced HECs with excellent mechanical properties.  相似文献   
7.
In this work, we explore the application potential of AsP/M2CO2 (M = Sc, Zr) van der Waals heterostructures in photocatalytic water splitting through the first-principles calculations. The calculated results show that AsP/Zr2CO2 heterostructure possesses an unfavorable type-Ⅰ band alignment, whereas AsP/Sc2CO2 exhibits a desirable type-Ⅱ band alignment, which is beneficial for separating the photogenerated electron-hole pairs. Also, the band edge positions of AsP/Sc2CO2 heterostructure stride the redox potential of water, ensuring favorable reaction kinetics. Besides, the strong optical absorption of AsP/Sc2CO2 heterostructure in both visible and ultraviolet regions (especially up to 10−6 cm−1 at about 250 nm) makes it possible to utilize solar energy effectively. Meanwhile, AsP/Sc2CO2 heterostructure has an exciton binding energy as low as 0.09 eV, which quantitatively illustrates the high separation efficiency of photogenerated charge carrier. Thus, the type-Ⅱ band alignment, suitable band edge position, strong light absorption, and low exciton binding energy together indicate that AsP/Sc2CO2 heterostructure is a potential photocatalytic material. In addition, the obvious redshift phenomenon in the optical spectrum of AsP/Sc2CO2 heterostructure shows that biaxial strain can improve its light capture capability. Also, the interconversion between type-Ⅱ and type-Ⅰ can be achieved by applying different strains. All these findings suggest that the novel AsP/Sc2CO2 heterostructure has significant application prospects in next-generation photovoltaic and photocatalytic devices.  相似文献   
8.
AgSnO2触头材料由于优异的性能成为代替AgCdO的电接触材料之一,但由于SnO2导电性能较差以及硬度大,会使材料变脆,容易形成裂纹,降低了AgSnO2触头的使用寿命。本文采用基于密度泛函理论的第一性原理方法,研究了稀土元素Ce和C单掺杂以及共掺杂SnO2的导电性能和力学性质的理论计算。通过超晶胞结构优化后的能量计算,得到了超晶胞的晶格常数、掺杂形成能、能带结构、态密度、弹性常数和德拜温度。结果表明:通过掺杂后的带隙值减小,增加了杂化轨道,能够提高SnO2的导电性能以及改善SnO2的脆韧性,从而改善AgSnO2触头的成型和使用寿命。相对于Ce、C单掺杂,Ce-C共掺杂时的电子有效质量减小,并且带隙宽度变窄,Ce-C共掺杂SnO2的导电性能更好,硬度的改善更大。  相似文献   
9.
将密度泛函理论第一性原理的计算方法与晶体结构预测CALYPSO软件相结合,在0~100 GPa下对BeP2的结构进行预测,研究了其在高压下的结构与物性.预测结果表明:在常压下, α -BeP2相为立方结构,其空间群为I41/amd, 该结果与实验所得结构一致.当压强为30.1 GPa时, α -BeP2相发生结构相变,由α -BeP2相转变为β -BeP2相,其结构转变为四方结构,空间群为P43212.当压强为35.4 GPa时, β -BeP2相发生结构相变,由β -BeP2相转变为γ -BeP2相,其结构转变为正交结构,空间群为Imma.在相变过程中,晶体结构体积发生坍塌,坍塌率分别为7.1%和10.9%, 属于一级相变.电子性质计算表明:在0 GPa下, α -BeP2结构的带隙为0.457 eV; 在30.1 GPa下, β -BeP2结构的带隙为0.957 eV, 为窄带隙半导体; 在35.4 GPa下, γ -BeP2结构在费米面处其导带与价带发生交叠,具有金属性.  相似文献   
10.
本文采用亚晶格模型,辅助以第一性原理总能计算,研究了L12型Al3Sc基金属间化合物中元素的占位有序化行为和力学性能。结果表明:Al3Sc合金呈现完全有序化,其中Al占据3c亚晶格位置,Sc占据1a亚晶格位置;L12-Al3(Sc0.75M0.25)金属间化合物(M=Y、Ti、Zr和Hf)也呈现完全有序化,第三组元M均只占据1a亚晶格位置,这些元素的占位行为均不受温度的影响。L12-Al3(Sc0.75M0.25)金属间化合物均满足力学稳定性条件。M为Y时,L12-Al3(Sc0.75M0.25)金属间化合物的剪切模量、体弹模量和杨氏模量和硬度下降;M为Ti、Zr或Hf时,随着原子半径增大,剪切模量、体弹模量、杨氏模量和硬度逐渐降低,其中Ti的加入可使L12-Al3(Sc0.75M0.25)金属间化合物的塑性和韧性达到最好。  相似文献   
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