We investigate the surface diffusion in a system of particles adsorbed on a lattice with two non-equivalent sites, whose number in the unit cell and adsorption energy are different. When the adsorption energies are comparable, the adparticle diffusion proceeds by uncorrelated adparticle jumps. In the opposite case, the adparticle migration proceeds by pairs of consecutive jumps. The contributio...

Using Embedded-atom-method (EAM) potential, we have performed in detail molecular dynamics studies on a Fe adatom adsorption and diffusion dynamics on three low miller index surfaces, Fe (110), Fe (001), and Fe (111). Our results present that adatom adsorption energies and diffusion barriers on these surfaces have similar monotonic trend: adsorption energies, Ea(110) < Ea(001) < Ea(111), diffus...

Introduction: Many studies have shown the effects of delivered dose distribution due to the incident photon energy on the tumor and healthy tissues. The ability to access the most appropriate radiation energy is essential to achieve the optimal treatment planning but there is a serious limitation in number of energies available on radiation therapy machines can restrict it. <s...

First principles calculations were used to investigate the surface energies, equilibrium morphology, surface redox potentials, and surface electrical conductivity of LiVOPO4. Relatively low-energy surfaces are found in the (100), (010), (001), (011), (111), and (201) orientations of the orthorhombic structure. Thermodynamic equilibrium shape of the LiVOPO4 crystal is built with the calculated s...

Determining accurate absolute surface energies for polar surfaces of semiconductors has been a great challenge in decades. Here, we propose pseudo-hydrogen passivation to calculate them, using density functional theory approaches. By calculating the energy contribution from pseudo-hydrogen using either a pseudo molecule method or a tetrahedral cluster method, we obtained (111)/(111) surfaces en...

A number of properties of interatomic surfaces, as defined by the quantum theory of atoms in molecules (QTAIM), are calculated for approximately 50 molecules. These integrated surface properties are then tested for their ability to correlate and predict bond energies from MP2 atomisation energies. Three surface properties, each with units of energy, are found to show strong correlations with bo...

In a previous paper, we introduced reflection equations for interaction-rounda-face (IRF) models and used these to construct commuting double-row transfer matrices for solvable lattice spin models with fixed boundary conditions. In particular, for the Andrews-Baxter-Forrester (ABF) models, we derived special functional equations satisfied by the eigenvalues of the commuting double-row transfer ...

The modified triangular-well potential model was applied to incorporate the effect of surface energy on the adsorption of particles or proteins on energetically heterogeneous surfaces. The method is convenient in simulating the adsorption on heterogeneous surface of which different region possesses different free energy. Spherical particles with attractive forces were added on the surface and u...

Introduction: The received dose to the surface of tumor bed is one of the main issues in beast intraopeative radiotherapy (IORT). Totally, the administered dose to the surface is usually lower than that of radiotherapy reference point (distal end of tumor bed). Employing a buildup bolus can effectively increase the surface dose and therefore, eliminate such created cold points ...

We present the results of a density functional theory investigation of the surfaces of rutile-like vanadium dioxide, VO(2)(R). We calculate the surface energies of low Miller index planes and find that the most stable surface orientation is the (110). The equilibrium morphology of a VO(2)(R) particle has an acicular shape, laterally confined by (110) planes and topped by (011) planes. The redox...