Related papers: Atomistic modelling of the Shape Memory Effect
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful…
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…
In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural…
The properties of excited nuclear matter and the quest for a phase transition which is expected to exist in this system are the subject of intensive investigations. High energy nuclear collisions between finite nuclei which lead to matter…
The Nambu-Jona-Lasinio (NJL) model has been widely studied for investigating the chiral phase structure of strongly interacting matter. The study of the thermodynamics of field theories within the framework of Lattice Field Theory is…
Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (4He and Ne), molecular solids (H2 and CH4), and some ionic (LiH), covalent (graphite), and…
Thermodynamical properties of nuclear matter undergoing multifragmentation are studied within a simplified version of the statistical model. An exact analytical solution has been found for the grand canonical ensemble. Excluded volume…
This study explores how molecular shape changes influence the phase behavior of liquid crystals, particularly the nematic (N) phase of 5CB, through all-atom molecular dynamics (MD) simulations. The results demonstrate that molecular shape…
A precise analysis of point defects in solids requires accurate molecular dynamics (MD) simulations of large-scale systems. However, ab initio MD simulations based on density functional theory (DFT) incur high computational cost, while…
Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
Materials exhibiting a martensitic phase transition are essential for applications in shape memory alloys, actuators and sensors. Hexamethylbenzene (HMB) has long been considered as a classical example of ferroelastic organic crystals since…
We study equilibrium properties of a system of particles in two dimensions, interacting with pair and three body potentials, which undergoes a structural transition from a square to a rhombic lattice and thus constitutes a simple model for…
Nickel titanium (NiTi) is a protypical shape-memory alloy used in a range of biomedical and engineering devices, but direct molecular dynamics simulations of the martensitic B19' -> B2 phase transition driving its shape-memory behavior are…
The quantitative phase-field approach has been adapted to model solidification in the presence of Metal Matrix Nanocomposites (MMNCs) in a single-component liquid. Nanoparticles of fixed size and shape are represented by additional fields.…
Onset of vacuum arcing near a metal surface is often associated with nanoscale asperities, which may dynamically appear due to different processes ongoing in the surface and subsurface layers in the presence of high electric fields.…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
In this paper, a hybrid quasi-static atomistic simulation method at finite temperature is developed, which combines the advantages of MD for thermal equilibrium and atomic-scale finite element method (AFEM) for efficient equilibration. Some…
A Ginzburg-Landau model for the macroscopic behaviour of a shape memory alloy is proposed. The model is one-dimensional in essence, in that we consider the effect of the martensitic phase transition in terms of a uniaxial deformation along…
The development of high-performance biomedical implants requires a deep understanding of the molecular interactions between water molecules and titanium (Ti) surfaces. In this study, fully atomistic molecular dynamics simulations were used…