Related papers: Atomistic modelling of the Shape Memory Effect
Understanding molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated time scales. Conventional molecular dynamics simulations provide atomistic resolution, but their femtosecond time…
Memory effects play a key role in the dynamics of strongly correlated systems driven out of equilibrium. In the present study, we explore the nature of memory in the nonequilibrium Anderson impurity model. The Nakajima--Zwanzig--Mori…
A tutorial introduction to the technique of Molecular Dynamics (MD) is given, and some characteristic examples of applications are described. The purpose and scope of these simulations and the relation to other simulation methods is…
Quasicrystals and their periodic approximants are complex phases, which have by now been observed in many metallic alloys, soft matter systems, and particle simulations. In recent experiments of thin-film perovskites on solid substrates,…
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…
The change in materials properties subjected to irradiation by highly energetic particles strongly depends on the irradiation dose rate. Atomistic simulations can in principle be used to predict microstructural evolution where experimental…
The controlled design of martensitic transformation (MT) to achieve specific properties is crucial for the innovative application of shape memory alloys (SMAs) in advanced technologies. Herein, we explore and design the MT behaviors and the…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
In Phys. Rev. Lett. 91 167206 (2003), Sun et al. study memory effects in an interacting nanoparticle system with specific temperature and field protocols. The authors claim that the observed memory effects originate from spin-glass dynamics…
Numerical simulations have become an important tool to understand and predict non-perturbative phenomena in particle physics. In this article we attempt to present a general overview over the field. First, the basic concepts of lattice…
In the field of rehabilitation and neuroscience shape memory alloys play a crucial role as lightweight actuators. Devices are exploiting the shape memory effect by transforming heat into mechanical work. In rehabilitation applications,…
The features of hot and dense gas of quarks which are considered as the quasi-particles of the model Hamiltonian with four-fermion interaction are studied. Being adapted to the Nambu-Jona-Lasinio model this approach allows us to accommodate…
We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non uniform density profile. Results match quite well as long as the lengthscale of density…
A numerical model is constructed for modelling macroscale damping effects induced by the first order martensite phase transformations in a shape memory alloy rod. The model is constructed on the basis of the modified Landau-Ginzburg theory…
First-principles molecular dynamics (FPMD) simulations were applied for the paraelectric-ferroelectric phase transition in the perovskite-type cadmium titanate, CdTiO3. Since the phase transition is reported to occur at the low temperature…
We use computer simulations to study the microscopic dynamics of an athermal assembly of soft particles near the fluid-to-solid, jamming transition. Borrowing tools developed to study dynamic heterogeneity near glass transitions, we…
A combination of first principle molecular dynamics (MD) simulations with a rate equation model (MD-RE approach) is presented to study the trapping and the scattering of rare gas atoms from metal surfaces. The temporal evolution of the atom…
Molecule- and solid-state gears build the elementary constituents of nanoscale mechanical machineries. Recent experimental advances in fabrication technologies in the field have strongly contributed to better delineate the roadmap towards…
Shape memory alloys (SMAs) exhibit hysteresis behaviors upon stress and temperature induced loadings. In this contribution, we focus on numerical simulations of microstructure evolution of cubic-to-tetragonal martensitic phase…
In this paper we introduce a 3D phenomenological model for shape memory behavior, accounting for: martensite reorientation, asymmetric response of the material to tension/compression, different kinetics between forward and reverse phase…