Related papers: Dislocation-Solute Cluster Interaction in Al-Mg Bi…
Hybrid Monte Carlo (MC)/molecular dynamics (MD) simulations are conducted to study the microstructures of nanocrystalline (nc) Cu/Ag alloys with various Ag concentrations. When the Ag concentration is below 50 Ag atoms/nm!, an increase in…
Dislocation nucleation is essential to our understanding of plastic deformation, ductility and mechanical strength of crystalline materials. Molecular dynamics simulation has played an important role in uncovering the fundamental mechanisms…
Three-dimensional molecular dynamics simulations of dissipative particles (~ 10^6) are carried out for studying the clustering kinetics of granular media during cooling. The inter-connected high particle density regions are identified,…
Wet granular materials are characterized by a defined bond energy in their particle interaction such that breaking a bond implies an irreversible loss of a fixed amount of energy. Associated with the bond energy is a nonequilibrium…
Nonmagnetic spheres confined in a ferrofluid layer (magnetic holes) present dipolar interactions when an external magnetic field is exerted. The interaction potential of a microsphere pair is derived analytically, with a precise care for…
We investigate the dynamics of deposition of small Na clusters on MgO(001) surface. A hierarchical modeling is used combining Quantum Mechanical with Molecular Mechanical (QM/MM) description. Full time-dependent density-functional theory is…
In the paper the Pair Approximation (PA) method for studies of the site-diluted spin-1/2 systems of arbitrary dimensionality with the long-range ferromagnetic interactions is adopted. The method allows to take into account arbitrary…
Neutral grains made of the same dielectric material can attain considerable charges due to collisions and generate long-range interactions. We perform molecular dynamic simulations in three dimensions for a dilute, freely-cooling granular…
The process of natural aging in pure ternary Al-Mg-Si alloys was studied by positron annihilation lifetime spectroscopy in real time in order to clarify the sequence and kinetics of clustering and precipitation. It was found that natural…
We present a systematic study of the geometries, energetics, electronic structure and bonding in various Al-Li clusters viz. AlnLin ($n$=1-11), Al$_2^-$, Al$_2^{2-}$, Al$_2$Li, Al$_2$Li$^-$, and Al6Li8 using Born-Oppenheimer molecular…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…
Elastic moduli and dislocation core energy of the triangular solid of hard disks of diameter $\sigma$ are obtained in the limit of vanishing dislocation- antidislocation pair density, from Monte Carlo simulations which incorporates a…
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…
Al-Mg-Si alloys are utilized in large scale electrical conduction applications thanks to their low density, high strength, and low electrical resistivity. The alloying elements, Mg and Si, are introduced to improve the mechanical strength;…
We report results of molecular dynamics simulations to understand the role of solute and solute-solvent interaction on solute diffusivity in a solid solution within a body centered cubic solid when the solute size is significantly smaller…
Understanding the transfer of mass and angular momentum in binary interactions is crucial for modelling the evolution of any interacting binary after the first mass transfer phase. Mass transfer physics assumptions shape the predictions for…
Simulation of subgrain growth during recovery is carried out using two-dimensional discrete dislocation dynamics on a hexagonal crystal lattice having three symmetric slip planes. To account for elevated temperature (i) dislocation climb…
The dynamical behavior of the magnetism of diluted magnetic semiconductors (DMS) has been investigated by means of atomistic spin dynamics simulations. The conclusions drawn from the study are argued to be general for DMS systems in the low…
The recrystallized grain size and texture in alloys can be controlled via the microchemistry state during thermomechanical processing. The influence of concurrent precipitation on recovery and recrystallization is here analyzed by directly…
The sensitive dependence of the cluster ion dissociation behavior on the elastic response of the target metal is experimentally demonstrated. Five types of metal are bombarded with cluster ions consisting of thousands of argon atoms at an…