Related papers: Atomistic modelling of the Shape Memory Effect
This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary…
We introduce shape fluctuations in a liquid-crystalline system by considering an elementary Maier--Saupe lattice model for a mixture of uniaxial and biaxial molecules. Shape variables are treated in the annealed (thermalized) limit. We…
Progress in the emerging fields of atomic and close-to-atomic scale manufacturing is underpinned by enhanced precision and optimization of laser-controlled nanostructuring. Understanding thin films' crystallographic orientations and…
Nuclear model effects in neutrino-nucleus quasielastic scattering are studied within the distorted wave impulse approximation, using a relativistic shell model to describe the nucleus, and comparing it with the relativistic Fermi gas. Both…
Soft porous crystals present a challenge to molecular dynamics simulations with flexible size and shape of the simulation cell (i.e., in the NPT ensemble), since their framework responds very sensitively to small external stimuli. Hence,…
Quantum effects of lattice vibration play a major role in many physical properties of condensed matter systems, including thermal properties such as specific heat, structural phase transition, as well as phenomena such as quantum crystal…
Both simple and sophisticated models are frequently used in an attempt to understand how real nuclei breakup when subjected to large excitation energies, a process known as nuclear multifragmentation. Many of these models assume…
Particle-stabilised emulsions are a cornerstone of soft matter science due to their broad application and fundamental relevance. Computer simulations provide key insights into the formation and behaviour of these emulsions, yet current…
Atomistic simulations using accurate energy functions can provide molecular-level insight into functional motions of molecules in the gas- and in the condensed phase. Together with recently developed and currently pursued efforts in…
We describe a classical thermodynamic model that reproduces the main features of the solid hydrogen phase diagram. In particular, we show how the general structure types that are found by electronic structure calculations and the quantum…
Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in…
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various kinds of crystals and the advantages with respect to previous…
Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation. Complementing previous studies on nanoscopic droplets,…
This study investigates the formation of zinc oxide (ZnO) nanoparticles, a material of significant technological interest with complex structural properties, through atom-by-atom deposition modeling a process common in bottom-up synthesis.…
Modulated martensites play an important role in magnetic shape memory alloys, because all functional properties are closely connected to the twin microstructure and the phase boundary. The nature of the modulated martensites is still…
Aqueous solid-liquid interfaces (SLI) are ubiquitous in nature and technology, often hosting molecular-level processes with macroscopic consequences. Molecular dynamics (MD) simulations offer a tool of choice to investigate interfacial…
The dynamical electric behavior of a NiTi smart alloy thin filament when driven by time varying current pulses is studied by a structure-based phenomenological model that includes rate-based effects. The simulation model relates the alloy's…
Properties of nanoparticles have been studied within the framework of Ising model and the method of random-field interactions: the average magnetic moment and position of critical points of the magnetic and the concentration phase…
Needle-like twins are observed experimentally within the transition layer at the martensite-twinned martensite interface. We utilize a phase-field approach to investigate this microstructure. Our goal is to simulate the morphology of the…
To study martensitic phase transformation we use a micromechanical model based on statistical mechanics. Employing lattice Monte-Carlo simulations and realistic material properties for shape-memory alloys (SMA), we investigate the combined…