单层MXene纳米片Ti2N电磁特性的过渡金属(Sc、V、Zr)掺杂效应

二维材料MXene纳米片由于具有较大的比表面积和较高的电子迁移率而受到广泛的关注。本文采用基于密度泛函理论的第一性原理计算,对单层MXene纳米片Ti₂N电磁特性的过渡金属(Sc、V、Zr)掺杂效应进行了系统研究。结果表明,所有过渡金属掺杂体系结合能均为负值,结构均稳定;其中Ti₂N-Sc体系的形成能为-2.242 eV,结构更易形成,且保持稳定;掺杂后Ti₂N-Sc、Ti₂N-Zr体系磁矩增大;此外,Ti₂N-Sc体系中保留了较高的自旋极化率,达到84.9%,可预测该体系在自旋电子学中具有潜在的应用价值。     

Hamiltonian and long paths in bipartite graphs with connectivity

Let G be a graph, $\nu (G)$ the order of G, $\kappa (G)$ the connectivity of G and k a positive integer such that $k\le (\nu (G)?2)/2$. Then G is said to be k-extendable if it has a matching of size k and every matching of size k extends to a perfect matching of G. A Hamiltonian path of a graph G is a spanning path of G. A bipartite graph G with vertex sets $V_1$ and $V_2$ is defined to be Hamiltonian-laceable if such that $|V_1|=|V_2|$ and for every pair of vertices $p\in V_1$ and $q\in V_2$, there exists a Hamiltonian path in G with endpoints p and q, or $|V_1|=|V_2|+1$ and for every pair of vertices $p,q\in V_1,p\ne q$, there exists a Hamiltonian path in G with endpoints p and q. Let G be a bipartite graph with bipartition $(X,Y)$. Define $bn(G)$ to be a maximum integer such that $0\le bn(G)<min\{|X|,|Y|\}$ and (1) for each non-empty subset S of X, if $|S|\le |X|?bn(G)$, then $|N(S)|\ge |S|+bn(G)$, and if $|X|?bn(G)<|S|\le |X|$, then $N(S)=Y$; and (2) for each non-empty subset S of Y, if $|S|\le |Y|?bn(G)$, then $|N(S)|\ge |S|+bn(G)$, and if $|Y|?bn(G)<|S|\le |Y|$, then $N(S)=X$; and (3) $bn(G)=0$ if there is no non-negative integer satisfying (1) and (2).Let G be a bipartite graph with bipartition $(X,Y)$ such that $|X|=|Y|$ and $bn(G)>0$. In this paper, we show that if $\nu (G)\le 2\kappa (G)+4bn(G)?4$, then G is Hamiltonian-laceable; or if $\nu (G)>6bn(G)?2$, then for every pair of vertices $x\in X$ and $y\in Y$, there is an $(x,y)$-path P in G with $|V(P)|\ge 6bn(G)?2$. We show some of its corollaries in k-extendable, bipartite graphs and a conjecture in k-extendable graphs.     

Normal approximation and fourth moment theorems for monochromatic triangles

Given a graph sequence denote by T₃(G_n) the number of monochromatic triangles in a uniformly random coloring of the vertices of G_n with colors. In this paper we prove a central limit theorem (CLT) for T₃(G_n) with explicit error rates, using a quantitative version of the martingale CLT. We then relate this error term to the well-known fourth-moment phenomenon, which, interestingly, holds only when the number of colors satisfies . We also show that the convergence of the fourth moment is necessary to obtain a Gaussian limit for any , which, together with the above result, implies that the fourth-moment condition characterizes the limiting normal distribution of T₃(G_n), whenever . Finally, to illustrate the promise of our approach, we include an alternative proof of the CLT for the number of monochromatic edges, which provides quantitative rates for the results obtained in [7].     

Analysis of a new multispecies tumor growth model coupling 3D phase-fields with a 1D vascular network

In this work, we present and analyze a mathematical model for tumor growth incorporating ECM erosion, interstitial flow, and the effect of vascular flow and nutrient transport. The model is of phase-field or diffused-interface type in which multiple phases of cell species and other constituents are separated by smooth evolving interfaces. The model involves a mesoscale version of Darcy’s law to capture the flow mechanism in the tissue matrix. Modeling flow and transport processes in the vasculature supplying the healthy and cancerous tissue, one-dimensional (1D) equations are considered. Since the models governing the transport and flow processes are defined together with cell species models on a three-dimensional (3D) domain, we obtain a 3D–1D coupled model.