Related papers: Melt-growth dynamics in CdTe crystals
Bond-order potentials (BOPs) are derived from the tight-binding (TB) approximation and provide a linearly-scaling computation of the energy and forces for a system of interacting atoms. While the numerical BOPs involve the numerical…
In this letter we propose a new methodology for crystal structure prediction, which is based on the evolutionary algorithm USPEX and the machine-learning interatomic potentials actively learning on-the-fly. Our methodology allows for an…
Cobalt carbonate hydroxide (CCH) is a pseudocapacitive material with remarkably high capacitance and cycle stability. Previously, it was reported that CCH pseudocapacitive materials are orthorhombic in nature. Recent structural…
A new parameter set has been derived for FeSi using the Albe-Erhart-type bond order potential (BOP) and the PONTIFIX code for fitting the parameters on a large training set of various polymorphs. Ab initio calculations are also carried out…
Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…
We present a stochastic simulation method designed to study at an atomic resolution the growth kinetics of compounds characterized by the sp3-type bonding symmetry. Formalization and implementation details are discussed for the particular…
Additive manufacturing of a single crystalline metallic column is studied using molecular dynamics simulations. In the model, a melt pool is incrementally added and cooled to a target temperature under isobaric conditions to build a…
A detailed analysis of the growth of a BEC is given, based on quantum kinetic theory, in which we take account of the evolution of the occupations of lower trap levels, and of the full Bose-Einstein formula for the occupations of higher…
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…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
Currently, identification of crystallization pathways in polymers is being carried out using molecular simulation-based data on a preset cut-off point on a single order parameter (OP) to define nucleated or crystallized regions. Aside from…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of full shells. The original embedded atom method (EAM) was compared to the more…
In recent years, orientationally disordered crystals, or plastic crystals, have transformed the field of solid-state cooling due to the significant latent heat and entropy changes associated with their temperature induced molecular…
Due to its high energy efficiency and environmental friendliness, solid-state cooling based on the barocaloric (BC) effect represents a promising alternative to traditional refrigeration technologies relying on greenhouse gases. Plastic…
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…
The process of fracture in ductile metals involves the nucleation, growth, and linking of voids. This process takes place both at the low rates involved in typical engineering applications and at the high rates associated with dynamic…
Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline…
From a process development perspective, diamond growth via chemical vapor deposition has made significant strides. However, challenges persist in achieving high quality and large-area material production. These difficulties include…
Spinodal decomposition process in the system of immiscible PbTe/CdTe compounds is analyzed as an example of a self-organizing structure. The immiscibility of the constituents leads to the observed morphological transformations like…
Recent experiments involving CdTe films grown on Si(111) substrates by hot wall epitaxy revealed features not previously observed [S. O. Ferreira \textit{et al.}, J. Appl. Phys. \textbf{93}, 1195 (2003)]. This system, which follows the…