Related papers: Ab-initio simulation of high-temperature liquid se…
Molecular dynamics simulations have been used to study the mechanism of ion beam mixing in metal bilayers. We are able to explain the ion induced low-temperature phase stability and melting behavior of bilayers using only a simple ballistic…
We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of many glass-forming materials. In particular we focus on the…
Using a large scale molecular dynamics computer simulation we investigate the dynamics of a supercooled melt of SiO_2. We find that with increasing temperature the temperature dependence of the diffusion constants crosses over from an…
By means of molecular dynamics simulations we examine the aging process of a strong glass former, a silica melt modeled by the BKS potential. The system is quenched from a temperature above to one below the critical temperature, and the…
Symmetry energy, temperature and density at the time of the intermediate mass fragment formation are determined in a self-consistent manner, using the experimentally reconstructed primary hot isotope yields and anti-symmetrized molecular…
Laser melting of semiconductors has been observed for almost 40 years; surprisingly, it is not well understood where most theoretical simulations show a laser-induced thermal process. $\textit{Ab initio}$ nonadiabatic simulations based on…
We present an ab-initio study of the electronic response function of sodium in its 5 known metallic phases from 0 to 180 GPa at room temperature. The considered formalism is based on a interpolation scheme within time-dependent density…
The dynamical response of metallic clusters up to $10^3$ atoms is investigated using the restricted molecular dynamics simulations scheme. Exemplarily, sodium like material is considered. Correlation functions are evaluated to investigate…
First-principles molecular dynamics is employed to describe the atomic structure of amorphous SiN, a non-stoichiometric compound belonging to the Si$_x$N$_{y}$ family. To produce the amorphous state via the cooling of the liquid, both the…
Recent path-integral Monte Carlo and quantum molecular dynamics simulations have shown that computationally efficient average-atom models can predict thermodynamic states in warm dense matter to within a few percent. One such…
The collisions in four different reaction systems using $^{40,48}$Ca and $^{58,64}$Ni isotope beams and a Be target have been simulated using the Heavy Ion Phase Space Exploration and the Antisymmetrized Molecular Dynamics models. The…
Lattice constant of Bi$_2$Se$_3$ and Sb$_2$Te$_3$ crystals is determined by X-ray powder diffraction measurement in a wide temperature range. Linear thermal expansion coefficients ($\alpha$) of the crystals are extracted, and considerable…
First-principles molecular dynamics simulations based on density-functional theory and the projector augmented wave (PAW) technique have been used to study the structural and dynamical properties of liquid iron under Earth's core…
In this comprehensive and detailed study, vacancy-mediated self-diffusion of A- and B-elements in 'triple-defect' B2-ordered ASB(1-S) binaries is simulated by means of a kinetic Monte Carlo (KMC) algorithm involving atomic jumps to…
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…
We consider the multiple scattering of light by fluctuations of the director in a nematic liquid crystal. Using methods of numerical simulation the peak of the coherent backscattering and the coefficients of anisotropic diffusion are…
The surface structure of Bi(110) has been investigated by low-energy electron diffraction (LEED) intensity analysis and by first-principles calculations. Diffraction patterns at a sample temperature of 110 K and normal incidence reveal a…
Irradiation- and collision-induced fragmentation studies provide information about geometry, electronic properties and interactions between structural units of various molecular systems. Such knowledge brings insights into…
Structural, elastic and thermal properties of cementite (Fe$_3$C) were studied using a Modified Embedded Atom Method (MEAM) potential for iron-carbon (Fe-C) alloys. Previously developed Fe and C single element potentials were used to…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…