Related papers: Incomplete melting of the Si(100) surface from mol…
We calculate the free energies of unstable stacking fault (USF) configurations on the glide and shuffle slip planes in silicon as a function of temperature, using the recently developed Environment Dependent Interatomic Potential (EDIP). We…
We study here the equation of state of symmetric nuclear matter at finite temperatures using a modified SU(2) Chiral Sigma model. The effect of temperature on effective mass, pressure, entropy and binding energy is discussed. The liquid-gas…
The puzzling experimental observations of Ag addimer formation on the Si(100) surface upon vapor deposition at low temperature, even as low as 140 K, reported by Huang et al. [Phys. Chem. Chem. Phys. 2021, 23, 4161], is explained by facile…
While the small sticking coefficient for molecular hydrogen on the Si(001) surface apparently requires a large energy barrier of adsorption, no such barrier is observed in desorption experiments. We have calculated the potential-energy…
Advanced g-TiAl based intermetallics Mo-bearing have been developed to obtain the fine-grained microstructure required for superplastic deformation to be used during further processing. In the present work we have studied an alloy of…
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…
SnBiInZn based high entropy alloy (HEA) was studied as a low reflow temperature solder with melting point around 80 oC. The wetting angle is about 52o after reflow at 100 oC for 10 min. The interfacial intermetallic compound (IMC) growth…
Virtual melting (VM) as alternative deformation and stress relaxation mechanisms under extreme load is directly validated by molecular dynamics (MD) simulations of the simple shear of single crystal Si I at a temperature 1,383 K below the…
Ab initio approaches to the nuclear many-body problem have seen their reach considerably extended over the past decade. However, collective excitations have been scarcely addressed so far due to the prohibitive cost of solving the…
The results of experimental measurements, molecular dynamics simulation, and theoretical calculations of the viscosity of a cobalt melt in a temperature range of $1400-2000$~K at a pressure $p=1.5$~bar corresponding to an overcooled melt at…
In the present paper we study the thermodynamic properties of superionic conductor $SrCl_2$ at high temperatures by means of molecular dynamics method. Firstly, we calculate the melting line. Then we compute the equations of state and the…
We present a spectral analysis of a sample of late L dwarfs. We use our latest model atmospheres and synthetic spectra and optical and K band spectra to determine effective temperatures. We derive effective temperatures of 1400 K to 1700 K…
A general scheme has been proposed to study the critical behaviour of integrable interaction-round-a-face models with fixed boundary conditions. It has been shown that the boundary crossing symmetry plays an important role in determining…
The surface pattern formation on a gelation surface is analyzed using an effective surface roughness. The spontaneous surface deformation on DiMethylAcrylAmide (DMAA) gelation surface is controlled by temperature, initiator concentration,…
We propose a sharp-interface model for solid-state dewetting of thin films with wetting potential, where the wetting effect is incorporated through a thickness-dependent surface energy. The model is governed by surface diffusion together…
This paper investigates the initial boundary value problem for a non-stationary one-dimensional heat equation that simulates the temperature distribution in freshwater ice near the Earth's poles. The mathematical model has been constructed…
We investigate to what extent the specific heat of amorphous silica can be calculated within the harmonic approximation. For this we use molecular dynamics computer simulations to calculate, for a simple silica model (the BKS potential),…
Alkali halide (100) crystal surfaces are anomalous, being very poorly wetted by their own melt at the triple point. We present extensive simulations for NaCl, followed by calculations of the solid-vapor, solid-liquid, and liquid-vapor free…
We discuss a computationally efficient classical many-body potential designed to model the Al-Al interaction in a wide range of bonding geometries. We show that the potential yields results in properties in excellent agreement with…
The thermal properties are one of the key parameters to control phase purity and microstructure of polycrystalline materials. The melting point of the iron-based BaFe2As2 superconductor (Ba122), which foresees high-field applications,…