Related papers: Atomistic modelling of the Shape Memory Effect
We report the results of a numerical study of nonequilibrium steady states for a class of Hamiltonian models. In these models of coupled matter-energy transport, particles exchange energy through collisions with pinned-down rotating disks.…
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…
The thermodynamics and kinetics of crystallization of nanoparticles, as opposed to bulk phases, may be influenced by surface and size effects. We investigate the importance of such factors in the crystallization process of gold, silver, and…
We use a simplified model which is based on the same physics as inherent in most statistical models for nuclear multifragmentation. The simplified model allows exact calculations for thermodynamic properties of systems of large number of…
The behavior of shape memory alloy (SMA) nanostructures is influenced by strain rate and temperature evolution during dynamic loading. The coupling between temperature, strain and strain rate effects is essential to capture inherent…
We consider problems of dynamic viscoelasticity taking into account the coupling of elastic and thermal fields. Efficient approximate models are developed and computational results on thermomechanical behaviour of shape-memory-alloy…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
We describe recent developments in the hybrid atomistic/continuum modelling of dense fluids. We discuss the general implementation of mass, momentum and energy transfers between a region described by molecular dynamics and the neighbouring…
Accurate models of precipitation kinetics are essential to control and design structural materials. These models are highly sensitive to the thermodynamic description of precipitates. We use atomistic simulations of a model Fe-Cr system to…
We propose a simple microscopic model of molecular dynamics simulation to study orientational glass in three dimensions. We present simulation results for mixtures of mildly anisotropic particles and spherical impurities. We realize fcc…
Along with recent progress in structural biology and genome biology, structural dynamics of molecular systems including nucleic acids has attracted attention in the context of gene regulation. Structure-function relationship is an important…
This paper explores the connection between dynamical system properties and statistical physics of ensembles of such systems. Simple models are used to give novel phase transitions; particularly for finite N particle systems with many…
The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
The martensitic transformation is one of the most important phenomena in metals science due to its essential contribution to the strength of steels and most engineering alloys. Yet the basic, atomistic mechanisms leading to martensite…
The quantum master equation (QME), used to describe the Markov process of interaction between atoms and field, has a number of significant drawbacks. It is extremely memory intensive, and also inapplicable to the case of long-term memory in…
We report a detailed numerical investigation of a recently introduced two dimensional model for square-to-rectangle martensitic transformation that explains several unusual features of the martensitic transformation. This model includes…
In recent years, simulation methods based on the scaling of atomic potential functions, such as quasi-coarse-grained dynamics and coarse-grained dynamics, have shown promising results for modeling crystalline systems at multiple scales.…
Phase change materials are exploited in several enabling technologies such as storage class memories, neuromorphic devices and memories embedded in microcontrollers. A key functional property for these applications is the fast crystal…
In the research of condensed matter, atomistic dynamic simulations play a crucial role, particularly in revealing dynamic processes, phase transitions and thermodynamic statistics macroscopic physical properties in systems such as solids…