半Heusler型拓扑绝缘体LaPtBi能带调控的研究

采用基于密度泛函理论的全势能线性缀加平面波的方法, 研究了化学替代和施加等体积单轴(拉、压)应力两种方式对半Heusler型拓扑绝缘体LaPtBi能带的影响. 计算结果表明, 通过在LaPtBi合金中用Sc元素替换La, 或者用Pd替换Pt, 都可以使得原本受立方对称性保护的Γ₈能带在费米能级附近打开一带隙; 而对于施加等体积单轴应力来扭曲立方晶格的方式, 在使得Γ₈ 能带打开的同时, 还可以实现对费米能级位置有规律地调控, 使 LaPtBi合金最终成为真正意义上的体材料是绝缘性而表面是金属性的拓扑绝缘体.     

Ab Initio Study of Structural and Electronic Properties of Hexagonal BC2N

We investigate hexagonal BC2N in graphite unit cells using the first-principles method and calculate the total energies, lattice parameters, and electronic band structures after full relaxation. It is shown that stable hexagonal BC2N should be stacked sequentially with one graphite layer and one h-BN layer. The density of states indicates that this structure should have metallicity.     

放电等离子烧结制备碳化钛块材研究

利用放电等离子烧结(SPS)对碳化钛(TiC)/氢化钛(TiH2)混合粉末进行烧结以制备块材。利用X射线衍射(XRD)并结合Rietveld精修法对块材进行定性与结构分析;借助扫描电子显微镜(SEM)对块材断面微观形貌进行观察;测试了块材硬度并探讨SPS技术制备TiC块材的致密化过程与反应机理。结果表明:混合粉末经SPS烧结,获得了高度致密的TiC块材;与传统烧结方法比较,SPS技术更具低温快速性。     

机械合金化制备碳化钛纳米粉体的合成机理研究

本研究中,以金属钛(Ti)粉与环己烷为原料,利用机械合金化制备了碳化钛(TiC)纳米粉体。利用X射线衍射并结合Rietveld精修对球磨产物进行定性与定量分析;借助透射电子显微镜对产物进行形貌与元素以及结晶性进行分析;对球磨过程中TiC的合成机理进行了研究。结果表明,球磨产物中主相为TiC,另有少量残留的氢化钛(TiH2)与Ti;所制备TiC粉体易于团聚、颗粒度均匀、结晶性良好;TiC合成机理属于扩散型机制。     

放电等离子烧结制备高强度奥氏体不锈钢

以AISI 304L奥氏体不锈钢粉体为原料,采用高能球磨与放电等离子烧结(SPS)的方式制备致密化块体材料,对球磨产物和烧结体进行物相、微观形貌分析,并对烧结体的密度、硬度及拉伸性能进行测试。研究结果表明:AISI304L不锈钢粉体经高能球磨得到奥氏体与马氏体双相纳米晶粉;经SPS 950℃烧结的样品为奥氏体组织,并具有较优异的力学性能,其致密度为99.11%,屈服强度为336 MPa,抗拉强度为609 MPa,硬度为212.4 HV0.1。     

Photoemission oscillation in epitaxially grown van der Waals β-In2Se3/WS2 heterobilayer bubbles

Thin films of millimeter-scale continuous monolayer WS₂ have been grown on SiO₂/Si substrate, followed by the deposition of β-In₂Se₃ crystals on monolayer WS₂ to prepare In₂Se₃/WS₂ van de Waals heterostructures by a two-step chemical vapor deposition (CVD) method. After the growth of In₂Se₃ at elevated temperatures, high densities of In₂Se₃/WS₂ heterostructure bubbles with monolayer to multilayer β-In₂Se₃ crystals atop are observed. Fluorescence of the resultant β-In₂Se₃/WS₂ heterostructure is greatly enhanced in intensity upon the formation of bubbles, which are evidenced by the Newton's rings in optical image owing to constructive and destructive interference. In photoluminescence (PL) mapping images of monolayer β-In₂Se₃/monolayer WS₂ heterobilayer bubble, significant oscillatory behavior of emission intensity is demonstrated due to constructive and destructive interference. However, oscillatory behaviors of peak position are also observed and come from a local heating effect induced by an excitation laser beam. The oscillatory mechanism of PL is further verified by changing the exterior pressure of bubbles placed in a home-made vacuum chamber. In addition, redshifted in peak position and broadening in peak width are observed due to strain effect during decreasing the exterior pressure of bubbles.     

用半经典理论处理Ar－CH_4散射

研究半经典理论处理原子－－分子非弹性散射问题的基本方法．采用几何方法推导Ａｒ－ＣＨ＿４体系哈密顿量的作用量——角度变量的表示，用ＭｏｎｔｅＣａｒｌｏ方法计算经典轨道积分和相应Ｓ矩阵．将计算得到的转动激发积分散射截面与量子方法计算的结果进行比较，说明半经典动力学理论是有效的．     

具有垂直各向异性的Co/Pt多层膜中各Co层之间铁磁性耦合

使用磁控溅射法制备了一系列具有不同Pt中间层厚度的glass/NiO(1.nm)/[Co(0.4.nm)/Pt(0.5.nm)]3/Pt(xnm)/[Co(0.4.nm)/Pt(0.5.nm)]3样品并对Co层之间的铁磁性耦合强度进行了测量.整体磁滞回线和局部磁滞回线的测量结果表明,上下两层Co/Pt多层膜之间的铁磁性耦合强度随着Pt中间层厚度的增加单调减小,当Pt中间层厚度超过4.nm时铁磁性耦合消失.除了上下两层Co/Pt多层膜之间通过Pt中间层产生的铁磁性耦合作用之外,它们之间也存在弱的次耦合作用,这导致底层出现宽的磁滞.     

Hardness of Wurtzite-Structured Semiconductors

rickets hardness calculations of eleven wurtzite-structured semiconductors are performed based on the microscopic hardness model. All the parameters are obtained from first-principles calculations. There are two types of chemical bonds in wurtzite-structured crystals. The overlap populations of the two types of chemical bonds in lonsdaleite are chosen as Pe for wurtzite structure. The calculated bond ionicity values of the wurtzite-structured semiconductors are in good agreement with the ionicities from the dielectric definition. When the hardness of wurtzite-structured crystal is higher than 20 GPa, our calculated rickets hardness is within 10% accuracy. Therefore, the hardness of novel wurtzite-structured crystal could be estimated from first-principles calculations.