Related papers: Melt-growth dynamics in CdTe crystals
B-gallium oxide (B-Ga2O3) is of high interest for power electronics because of its unique combination of melt growth, epitaxial growth, n-type dopability, ultrawide bandgap, and high critical field. Optimization of crystal growth processes…
We discuss and model an experiment to study quasi-condensate growth on an atom chip. In particular, we consider the addition of a deep dimple to the weak harmonic trap confining an ultracold one-dimensional atomic Bose gas, below or close…
A machine-learned interatomic potential for Ge-rich Ge$_x$Te alloys has been developed aiming at uncovering the kinetics of phase separation and crystallization in these materials. The results are of interest for the operation of embedded…
BCC transition metals (TMs) exhibit complex temperature and strain-rate dependent plastic deformation behaviour controlled by individual crystal lattice defects. Classical empirical and semi-empirical interatomic potentials have limited…
In Born-Oppenheimer molecular dynamics (BOMD) simulations based on density functional theory (DFT), the potential energy and the interatomic forces are calculated from an electronic ground state density that is determined by an iterative…
Via hydrodynamics preserving molecular dynamics simulations we study growth phenomena in a phase separating symmetric binary mixture model. We quench high-temperature homogeneous configurations to state points inside the miscibility gap,…
Depositional ice growth is an important process for cirrus cloud evolution, but the physics of ice growth in atmospheric conditions is still poorly understood. One major challenge in constraining depositional ice growth models against…
A cluster dynamics (CD) model has been developed to investigate the nucleation and growth of point defect clusters, i.e., interstitial prismatic loops and nanoscale and sub-nanoscale voids, in ThO2 during irradiation by energetic particles.…
The first order phase transition of a water cluster confined in a dynamic single-walled carbon nanotube is investigated using a classical molecular dynamics (MD) method. The formation of ice-nanotube is monitored through the structure…
We use molecular dynamic to simulate the directional growth of binary mixtures. our results compare very well with analitical and experimental results. This opens up the possibility to probe growth situations which are difficult to reach…
Defects determine many important properties and applications of materials, ranging from doping in semiconductors, to conductivity in mixed ionic-electronic conductors used in batteries, to active sites in catalysts. The theoretical…
Radiation damage in structural materials is a major challenge for advanced nuclear energy systems, and niobium is of particular interest due to its high melting point, mechanical strength, and corrosion resistance. To better understand its…
We describe the electrically enhanced growth of needle crystals from the vapor phase, for which there exists a morphological instability above a threshold applied potential. Our improved theoretical treatment of this phenomenon shows that…
We develop an Fe-C-H interatomic potential based on the modified embedded-atom method (MEAM) formalism based on density functional theory to enable large-scale modular dynamics simulations of carbon steel and hydrogen.
In trapped Bose-Einstein condensates (BECs), \emph{condensate growth} refers to the process in which an increasing number of quasi-particles are immediately transferred from the non-condensate state (the thermal cloud) into the condensate…
Accidental ground state degeneracies -- those not a consequence of global symmetries of the Hamiltonian -- are inevitably lifted by fluctuations, often leading to long-range order, a phenomenon known as "order-by-disorder" (ObD). The…
A neuroevolution potential (NEP) for the ternary $\alpha$-Fe--C--H system was developed based on a database generated from spin-polarized density functional theory (DFT) calculations, achieving empirical potential efficiency with DFT…
Density functional theory is routinely applied to predict crystal structures. The most common exchange-correlation functionals used to this end are the Perdew-Burke-Ernzerhof (PBE) approximation and its variant PBEsol. We investigate the…
Developing tailored semiconductor heterostructures on demand represents a critical capability for addressing the escalating performance demands in electronic and optoelectronic devices. However, traditional fabrication methods remain…
We use classical molecular dynamics combined with the recently developed metadynamics method [A. Laio and M. Parrinello, Procs. Natl. Acad. Sci. USA 99, 20 (2002)] to study the process of bulk melting in hexagonal ice. Our simulations show…