Band gap modulation of transition-metal dichalcogenide MX2 nanosheets by in-plane strain

The electronic properties of quasi-two-dimensional honeycomb structures of MX₂ nanosheets (M=Mo, W and X=S, Se) subjected to in-plane biaxial strain have been investigated using first-principles calculations. We demonstrate that the band gap of MX₂ nanosheets can be widely tuned by applying tensile or compressive strain, and these ultrathin materials undergo a universal reversible semiconductor-metal transition at a critical strain. Compared to WX₂, MoX₂ need a smaller critical tensile strain for the band gap close, and MSe₂ need a smaller critical compressive strain than MS₂. Taking bilayer MoS₂ as an example, the variation of the band structures was studied and the semiconductor-metal transition involves a slightly different physical mechanism between tensile and compressive strain. The ability to tune the band gap of MX₂ nanosheets in a controlled fashion over a wide range of energy opens up the possibility for its usage in a range of application.     

Anisotropic elastic properties of MB (M = Cr,Mo, W) monoborides: a first-principles investigation

First principles calculations were performed to systematically investigate structure properties, phase stability and mechanical properties of MB (M = Cr, Mo, W) monoborides in orthorhombic and tetragonal structures. The results of equilibrium structures are in good agreement with other available theoretical and experimental data. The elastic properties, including bulk modulus B, shear modulus G, Young’s modulus E and Poisson’s ratio ν were calculated by the Voigt-Reuss-Hill approximation. All considered monoborides are mechanically stable. The results of elastic anisotropies show that elastic anisotropy of orthorhombic structure is larger than that of tetragonal structure. Moreover, the minimum thermal conductivities were also estimated using the Cahill’s model, and the results indicate that the minimum thermal conductivities show a dependence on directions.     

On the dynamics of a class of rational Kolmogorov systems

In this paper we are intersted in studying the existence of a First integral and the non-existence of limit cycles of rational Kolmogorov systems of the form where P (x, y) , Q (x, y) , R (x, y) , S (x, y) are homogeneous polynomials of degree n, n, m, a respectively.     

基于芯-电子结合能偏移的碱金属中的表面、尺寸和热效应

密度泛函理论计算结果和X射线光电子能谱测量数据之间的一致性证实了碱金属低配位引起局部键弛豫和芯能级偏移,进而决定了材料的表面、尺寸和热性能. 局域光电子能谱分析方法和键弛豫理论可用于计算有关金属表面键合和电子性质的参数,从而进一步研究碱金属中芯-电子结合能偏移. 同时,结合第一性原理,还可以获得碱金属表面低配位原子的键参数和原子内聚能. 此外,尺寸和温度对表面电子结合能的影响可以从原子键弛豫引起的哈密顿量中导出.     

碳纳米管负载矾的第一性原理研究

本文基于密度泛函第一性原理研究了原始和带有缺陷的(Stone-Wales缺陷和单空位缺陷)碳纳米管负载金属V的稳定构型.对于V吸附在原始碳纳米管(CNT)上时,V在内表面的吸附比外表面的吸附有更强的相互作用力,且六元环内表面结构最稳定.当V与Stone-Wales缺陷碳纳米管相互作用时,V原子易吸附在管外七元环C-C键的外表面和内表面处,这说明缺陷位置的有效结合使之局域化加强.而以单空位缺陷碳纳米管为载体时V最易吸附在外缺陷处,相当于碳纳米管的一个C被金属V原子取代,形成了3个V-C_(sur)键,这进一步表明SV管外吸附比管内吸附更容易.我们从上述三种构型载体中发现,金属V吸附在缺陷碳纳米管时的稳定性要优于原始碳纳米管,且SV缺陷对金属V的固定效果最好.     

镁离子电池正极材料VS_4掺杂改性的第一性原理研究

阳离子掺杂能够有效提高材料的电化学性能,而对掺杂材料结构和电化学性质的研究能从理论上解释产生这种变化的原因.本文采用基于密度泛函理论的第一性原理方法,研究了过渡族金属掺杂的镁离子电池正极材料TM_(0.125)V_(0.875)S_4(TM=Mo、Fe、Co、Ni)的几何和电子结构变化,计算结果显示:通过采用范德华力修正的GGA+vdw-DF方法,获得了和实验结果相一致的晶格常数.阳离子掺杂后,a轴和b轴晶格常数减小,而c轴晶格常数增大.电子态密度分析表明离子掺杂能够有效降低带隙,提高材料的电子电导率.通过对镁离子扩散进行微动弹性带(NEB)计算,发现Fe掺杂能够有效降低扩散能垒,提高材料的离子迁移率.     

Using Sinc-collocation method for solving weakly singular Fredholm integral equations of the first kind

In this paper, Sinc-collocation method is used to approximate the solution of weakly singular nonlinear Fredholm integral equations of the first kind. Some of the important advantages of this method are rate of convergence of an approximate solution and simplicity for performing even in the presence of singularities. The convergence analysis of the proposed method is proved by preparing the theorems which show the errors decay exponentially and guarantee the applicability of that. Finally, several numerical examples are considered to show the capabilities, validity, and accuracy of the numerical scheme.     

Excursion probabilities of non-linear systems

This paper suggests a procedure for estimating excursion probabilities for linear and non-linear systems subjected to Gaussian excitation processes. In this paper, the focus is on non-linear systems which might also have stochastic properties. The approach is based on the so-called “averaged excursion probability flow” which allows for a simple solution for the interaction in excursion problems. Simplifying, the dynamic reliability problem can be reduced to a simpler “static” problem by considering the probability flow at fixed time instances. The proposed approach is very general and can be applied to both linear and non-linear systems of which the response can be determined by deterministic methods. Hence, the procedure applies to arbitrary structures and any suitable mathematical model including large FE-models solved by deterministic FE-codes.     

H2S在氧化石墨烯表面的吸附和分解的理论研究

用周期性密度泛函方法对H₂S在氧化石墨烯(GO)上的吸附和分解进行了理论计算, 讨论了H₂S和GO上的羟基和环氧基团的反应过程．结果表明,反应过程是通过H₂S或-SH上的H转移使得GO的环氧基开环和羟基氢化,当GO相反面存在羟基时有助于环氧基团的开环和羟基氢化反应．H₂S在GO上吸附和分解到S原子的反应机理中引入了相应的中间态,计算两次脱氢过程能垒分别为3.2和10.4 kcal/mol,第二个H原子的转移是GO还原过程的速率决定步骤．结果还表明GO上的羟基和环氧基团有助于加强S原子和石墨烯的结合．