相关论文: Simulation of the growth kinetics in group IV comp…
Simulations of SiC crystal growth using molecular dynamics (MD) have become popular in recent years. They, however, simulate very fast deposition rates, to reduce computational costs. Therefore, they are more akin to surface sputtering,…
We study the deposition of tetrahedral amorphous carbon (ta-C) films from molecular dynamics simulations based on a machine-learned interatomic potential trained from density-functional theory data. For the first time, the high $sp^3$…
The migration of point defects and formation of spin defects in 3C-SiC were investigated using molecular dynamics simulations, with migration barriers obtained from Nudged Elastic Band (NEB) calculations and finite temperature diffusivities…
We present a unified model of compound semiconductor growth based on kinetic Monte Carlo simulations in tandem with new experimental results that can describe and predict the mechanisms for the formation of various types of nanostructures…
Many atomic liquids can form transient covalent bonds reminiscent of those in the corresponding solid states. These directional interactions dictate many important properties of the liquid state, necessitating a quantitative, atomic-scale…
We present a molecular dynamics simulation scheme that we apply to study the time evolution of the self-organized growth process of metal cluster assemblies formed by sputter-deposited gold atoms on a planar surface. The simulation model…
In this paper, on the basis of the set of simplified model state equations to represent the dynamic features of melt pulling method growth process, we constructed a simulation control system of Matlab Simulink and analyzed control features…
The phase-change material antimony sulfide (Sb$_2$S$_3$) relies on rapid and reversible phase transitions between crystalline and amorphous states, which are critical for their performance in data storage and photonics applications. In this…
In this study, large-scale molecular dynamics simulations with the Vashishta potential and the analytic bond-order potential (ABOP) were performed to investigate the effect of extended defects on the elastic properties of cubic silicon…
In this journal, we study the phase-field model of solidification for numerical simulation of dendritic crystal growth that occurs during the casting of metals and alloys based on the kobayashi [1] model. Qualitative relationships between…
An essential parameter for crystal growth is the kinetic coefficient given by the proportionality between super-cooling and average growth velocity. Here we show that this coefficient can be computed in a single equilibrium simulation using…
The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are…
We study the kinetics of ordering in Cu3Au using a model Hamiltonian derived from the effective medium theory of chemical bonding. Monte Carlo simulations are used to investigate universal and non-universal features of the growth kinetics.…
Bunching and meandering instability of steps at the 4H-SiC(0001) surface is studied by the kinetic Monte Carlo simulation method. Change in the character of step instability is analyzed for different rates of particle jumps towards step. In…
Semiflexible polymers in concentrated lyotropic solution are studied within a bead-spring model by molecular dynamics simulations, focusing on the emergence of a smectic A phase and its properties. We systematically vary the density of the…
Dendritic crystal growth in a pure undercooled melt is simulated quantitatively in three dimensions using a phase-field approach. The full non-axisymmetric morphology of the steady-state dendrite tip and $\sigma^*$ are determined as a…
Solidification is an important process in many alloy processing routes. The solidified microstructure of alloys is usually made up of dendrites, eutectics or a combination of both. The evolving morphologies are largely determined by the…
A series of simulations aimed at elucidating the self-assembly dynamics of spherical virus capsids is described. This little-understood phenomenon is a fascinating example of the complex processes that occur in the simplest of organisms.…
Segregation of group-III elements during the molecular-beam epitaxy growth of III-V compounds leads to a non-abrupt interface. The composition asymmetry in the structures such as quantum wells, quantum dots, and superlattices, in turn,…
The full design of relevant systems for quantum applications, ranging from quantum simulation to sensing, is presented using a combination of atomistic methods. A prototypical system features a two-dimensional ordered distribution of spins…