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Register a new userFast kinetic Monte Carlo simulation of strained heteroepitaxy in three dimensions
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Accelerated algorithms for simulating the morphological evolution of strained heteroeptiaxy based on a ball and spring lattice model in three dimensions are explained. We derive exact Greens function formalisms for boundary values in the associated lattice elasticity problems. The computational efficiency is further enhanced by using a superparticle surface coarsening approximation. Atomic hoppings simulating surface diffusion are sampled using a multi-step acceptance-rejection algorithm. It utilizes quick estimates of the atomic elastic energies from extensively tabulated values modulated by the local strain. A parameter controls the compromise between accuracy and efficiency of the acceptance-rejection algorithm.
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The pyramid-to-dome transition in Ge$_{x}$Si$_{1-x}$ on Si(100) initiated by step bunching on pyramidal quantum dots is atomistically simulated using a novel multi-state lattice model incorporating effective surface reconstructions. Results are explained by a simple theory based on a shallow island approximation. Under given deposition conditions in $d$ dimensions, the shape transition is shown to occur at island size $n_c$ following $n_c^{1/d} propto x^{-zeta}$ independent of temperature and deposition rate, where $zetaalt 2$ and $x$ is the actual Ge concentration in the island. The transition has an energy barrier dominated by the facet interface energy. Fast deposition however can out-run and delay the transition to larger island sizes.
The ground-state properties of spin-polarized tritium T$downarrow$ at zero temperature are obtained by means of diffusion Monte Carlo calculations. Using an accurate {em ab initio} T$downarrow$-T$downarrow$ interatomic potential we have studied its liquid phase, from the spinodal point until densities above its freezing point. The equilibrium density of the liquid is significantly higher and the equilibrium energy of $-3.664(6)$ K significantly lower than in previous approximate descriptions. The solid phase has also been studied for three lattices up to high pressures, and we find that hcp lattice is slightly preferred. The liquid-solid phase transition has been determined using the double-tangent Maxwell construction; at zero temperature, bulk tritium freezes at a pressure of $P=9(1)$ bar.
The magnetic properties of the one dimensional (1D) monatomic chain of Co reported in a previous experimental work are investigated by a classical Monte Carlo simulation based on the anisotropic Heisenberg model. In our simulation, the effect of the on-site uniaxial anisotropy, Ku, on each individual Co atom and the nearest neighbour exchange interaction, J, are accounted for. The normalized coercivity HC(T)/HC(TCL) is found to show a universal behaviour, HC(T)/HC(TCL) = h0(e^{TB/T}-e) in the temperature interval, TCL < T < TBCal, arising from the thermal activation effect. In the above expression, h0 is a constant, TBCal is the blocking temperature determined by the calculation, and TCL is the temperature above which the classical Monte Carlo simulation gives a good description on the investigated system. The present simulation has reproduced the experimental features, including the temperature dependent coercivity, HC(T), and the angular dependence of the remanent magnetization, MR(phi,theta), upon the relative orientation (phi,theta) of the applied field H. In addition, the calculation reveals that the ferromagnetic-like open hysteresis loop is a result of a slow dynamical process at T < TBCal. The dependence of the dynamical TBCal on the field sweeping rate R, the on-site anisotropy constant Ku, and the number of atoms in the atomic chain, N, has been investigated in detail.
We use Monte Carlo simulations to study ${rm Ni Fe_2O_4}$ nanoparticles. Finite size and surface effects differentiate them from their bulk counterparts. A continuous version of the Wang-Landau algorithm is used to calculate the joint density of states $g(M_z, E)$ efficiently. From $g(M_z, E)$, we obtain the Bragg-Williams free energy of the particle, and other physical quantities. The hysteresis is observed when the nanoparticles have both surface disorder and surface anisotropy. We found that the finite coercivity is the result of interplay between surface disorder and surface anisotropy. If the surface disorder is absent or the surface anisotropy is relatively weak, the nanoparticles often exhibit superparamagnetism.
The confinement of critical fluctuations in soft media induces critical Casimir forces acting on the confining surfaces. The temperature and geometry dependences of such forces are characterized by universal scaling functions. A novel approach is presented to determine them for films via Monte Carlo simulations of lattice models. The method is based on an integration scheme of free energy differences. Our results for the Ising and the XY universality class compare favourably with corresponding experimental results for wetting layers of classical binary liquid mixtures and of 4He, respectively.
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