To better understand the microstructural evolution of Cr-coated Zr alloy cladding, we investigate, using density functional theory calculations, vacancy-mediated diffusion behaviour and Nb solutes in BCC-Cr as well Cr BCC-Nb. The calculated vacancy formation migration energies are good agreement with available literature, self-diffusivities. We show that both faster diffusers than (vacancy-medi...

A semiempirical interatomic potential for Fe was used to calculate the diffusivity in bcc Fe assuming the vacancy and interstitial mechanisms of self-diffusion. Point-defect concentrations and diffusivities were obtained directly from molecular dynamics MD simulations. It was found that self-diffusion in bcc Fe is controlled by the vacancy mechanism at all temperatures. This result is due to th...

Using a mixed basis pseudopotential method, total energy calculations were performed to obtain the enthalpy of vacancy formation in Ta as a function of pressure, which is important for understanding the effects of pressure on mechanical properties. The vacancy formation enthalpy is found to increase from 2.95 eV at ambient pressures to 12.86 eV at 300 GPa, and the vacancy formation volume decre...

This paper analyses the choice of the optimal lease term of office property in relation to expected lag vacancy, periods of rent-free and expected rental income growth. The optimal lease term is the one that minimizes the expected costs of contract negotiation from the perspective of landlords. Specifically, it presents an analysis of how to estimate effective rents based on the lease term, exp...

The temperature cycling effect on electromigration behavior under pulsed current conditions for metallization used in very large scale integrated (VLSI) devices is numerically investigated. This involves the solution of a two-dimensional (2-D) heat-conduction equation and a one-dimensional (1-D) diffusiondrift equation. We find that the characteristic thermal response time for establishing the ...

Deflection analysis of a simply supported microbeam subjected to a concentrated load at the middle is investigated on the basis of a shear deformable beam theory and non-classical theory. Effects of shear deformation and small size are taken into consideration by hyperbolic shear deformable beam theory and modified strain gradient theory, respectively. The governing differential equations and c...

We apply the diagrammatic method developed by Hill (1977. Free Energy Transduction in Biology. Academic Press, New York) to analyze single-file water transport. We use this formalism to derive explicit expressions for the osmotic and diffusive permeabilities Pf and Pd of a pore. We first consider a vacancy mechanism of transport analogous to the one-vacancy pore model previously used by Kohler ...

Due to the high cost of experimental analyses, researchers used atomistic modeling methods for predicting the mechanical behavior of the materials in the fields of nanotechnology. In the pre-sent study the Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) was used to calculate Young's moduli and average potential energy of the straight and curved graphenes with different curvat...

Graphene sheet including single vacancy, double vacancy and Stone-Wales with armchair and zigzag structure was simulated using molecular dynamics simulation. The effect of defects on shear’s modulus, shear strength and fracture  strain was investigated. Results showed that these shear properties reduce when the degrees of all kinds of defects increase. The dangling bond in SV and DV defected gr...