立方相GaN/β-SiC(100)(2×1)混合界面的电子结构

讨论了含有一个混合层的GaN/ β SiC(10 0 ) (2× 1)重构界面模型 ,在此基础上提出了 (2× 1)混合界面在层轨道表象中的微扰势形式 ,计算了立方相GaN/ β SiC(10 0 )异质结中N/Si界面的电子结构和波矢分辨的层态密度 ,详细讨论了混合界面的原子结构对界面电子结构和层态密度的影响 .结果表明 :混合界面降低了表面态的对称性 ,能量简并消失并产生新的界面态 .层态密度计算结果显示 ,几乎所有界面态都局域在界面附近 ,界面上新形成的化学键使半共振态在界面的一侧高度局域 。

立方相BaTiO_3晶体性能第一性原理研究

采用基于密度泛函理论的第一性原理研究了立方相结构钛酸钡(Ba Ti O3)晶体性能,分别从能量(价电荷密度、能带结构以及电子态密度图)、光学、及热力学角度开展了模拟计算。计算结果表明立方相Ba Ti O3属于直接带隙半导体材料,不稳定性来源于Ti和O原子之间的轨道杂化作用;光学计算表明,随着入射光能量的增加,反射分数呈无规则波动的形式,晶体的各向异性明显;在热力学方面,热焓和热容随温度升高而升高,自由能随温度升高而下降。

室温离子液体介质中尺寸、结构可控Ni纳米微粒的制备及结构表征

分别以室温离子液体 1 丁基 3 甲基 咪唑四氟硼酸盐和 1 己基 3 甲基 咪唑四氟硼酸盐为介质 ,采用有机化合物热分解的方法制备了尺寸和结构均可控的金属Ni纳米微粒 .采用X射线衍射仪、透射电子显微镜和傅立叶红外光谱仪对所制备的样品进行了结构表征 .X射线衍射结果表明 :以 1 丁基 3 甲基 -咪唑四氟硼酸盐为介质制备的Ni纳米微粒具有立方相结构 ,而以 1 己基 3 甲基 -咪唑四氟硼酸盐为介质制备的Ni纳米微粒具有六方相结构 .透射电子显微镜结果表明 :随着反应原料浓度的不同所制备的纳米微粒具有不同的粒径 .傅立叶红外光谱表明 :离子液体不但作为反应的介质而且作为修饰剂修饰在了Ni纳米微粒的表面 ,从而有效地阻止了Ni纳米微粒的团聚和氧化 .

溶胶-凝胶模板法制备钛酸钡纳米管

采用氢氧化钡和钛酸四丁酯为前驱体,溶胶-凝胶结合模板法制备了钛酸钡纳米管,通过SEM,TEM,XPS和XRD等表征分析,钛酸钡纳米管直径100nm,钛酸钡为立方相结构,晶胞参数a=3.995?.

Interstitially carbon-alloyed refractory high-entropy alloys with a body-centered cubic structure

The introduction of carbon interstitials into high-entropy alloys(HEAs)provides an effective way to improve their properties.However,all such HEA systems explored so far are limited to those with the face-centered-cubic(fcc)structure.Here we report the structural,mechanical and physical properties of the refractory(Nb_(0.375)Ta_(0.25)Mo_(0.125)W_(0.125)Re_(0.125))_(100−x)C_(x) HEAs over a wide x range of 0≤x≤20.It is found that,whereas the starting HEA(x=0)is composed of a major body-centered-cubic(bcc)phase with significant impurities,the bcc phase fraction increases with the C concentration and achieves almost 100%at x=20.Moreover,the increase of C content x results in an expansion of the bcc lattice,an enhancement of the microhardness,an increase in residual resistivity and a small variation of density of states at the Fermi level.All these features are consistent with the expectation that carbon atoms occupy the interstitial site.For x≥11.1,the X-ray photoelectron spectroscopy indicates the bond formation between the carbon and metal atoms,suggesting that some carbon atoms may also reside in the lattice site.In addition,a semiquantitative analysis shows that the enhanced mixing entropy caused by carbon addition plays a key role in stabilizing the(nearly)single solid-solution phase.Our study not only provides the first series of carbon interstitial HEAs with a bcc structure,but also helps to better understand the alloying behavior of carbon in refractory HEAs.

Formation of non-equilibrium phases and associated structural transition in the Pd-Ta system induced by ion beam mixing

For the Pd-Ta system characterized by a negative heat of formation of -78 kJ/mol, 200 keV xenon ion beam mixing with nano-sized Pd-Ta multilayered films was conducted to study the non-equilibrium phase formation. The results showed that uniform amorphous alloys can be formed within a composition range of 25 at%-78 at% Ta, which falls in the maximum possible amorphization range of 22 at%-80 at% Ta predicted by the empirical model. Moreover, two metastable crystalline phases both of FCC structure, yet with different lattice constants were obtained. Interestingly, a self-assembled fractal pattern was observed in the Pd52Ta48 multilayered films after irradiation to a dose of 1×1015 Xe+/cm2 and its dimension was determined to be 1.75±0.05. The possible mechanisms for the formation of amorphous and metastable crystalline phases as well as for the growth of the fractal pattern were discussed.

Near-equiatomic high-entropy decagonal quasicrystal in Al20Si20Mn20Fe20Ga20

High-entropy alloys(HEAs)contain multiple principal alloying elements,but usually with simple crystal structures.Quasicrystals are structurally complex phases,but are generally dominated by only one element.However,nearequiatomic high-entropy quasicrystals have rarely been reported because they are difficult to prepare experimentally and predict theoretically.Therefore,the preparation and crystal structures of near-equiatomic high-entropy quasicrystals have drawn much interest.We report a quinary decagonal quasicrystal(DQC)with near-equiatomic alloying elements in Al20Si20Mn20Fe20Ga20 melt-spun ribbons,which is the first to our knowledge.Meanwhile,the structural features of the DQC are characterized in detail.The configurational entropy of both the alloy and DQC satisfies the entropy-based criterion for HEAs,suggesting a high-entropy DQC.Our findings provide a new strategy to develop high-entropy quasicrystals.

Superconductivity in two-dimensionalη-Mo3C2 films

Two-dimensional(2D)superconductors have intriguing physical properties and abundant potential applications.Recently,2D superconductingα-Mo2C and facecentered cubic Mo2C have been controllably prepared and they bring new viewpoints to carbon-based superconductivity.Although molybdenum carbides(Mo-Cs)have multiple crystalline stacking orders,there are still few structures reported for the lack of higher energy supply during growth.In this study,we report a two-step vapor deposition method to grow superconducting η-Mo3C2 films with different thicknesses,with the assistance of controllable plasma power.The grownη-Mo3C2 films show polycrystalline characteristics,but they still present superior superconductivity.The 3.0-nm-thick film has the superconducting transition temperature of 5.38 K,and its electrical performances follow truly 2D superconducting transitions.This study will not only exhibit a robust superconductingη-Mo3C2 ultrathin film,but also provides a convenient growth way to realize more carbide-based heterostructures for future device applications.