相关论文: Atomistic modelling of the Shape Memory Effect

Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…

Computational modeling is an important aspect of the research on nuclear waste materials. In particular, atomistic simulations, when used complementary to experimental efforts, contribute to the scientific basis of safety case for nuclear…

The computational study of the interaction between charged, ligand-protected metal nanoparticles and model lipid membranes has been recently addressed both at atomistic and coarse grained level. Here we compare the performance of three…

Discrete lattice simulations of an one-dimensional phi^4 theory coupled to an external heat bath are being carried out. Great care is taken to remove the effects of lattice discreteness and finite size and to establish the correct…

Shape-memory alloys exhibit a solid-to-solid phase transition that involves a temperature-driven rearrangement of their crystal structure and is responsible for their remarkable properties and numerous technological applications. Here, we…

A model for describing structural pointlike defects in nanoscaled ferromagnetic materials is presented. Its details are explicitly developed whenever interacting with a vortex-like state comprised in a thin nanodisk. Among others, our model…

Spectral properties of nuclei near the critical point of the quantum phase transition between spherical and axially symmetric shapes are studied in a hybrid collective model which combines the $\gamma$-stable and $\gamma$-rigid collective…

GeTe is a prototypical phase change material of high interest for applications in optical and electronic non-volatile memories. We present an interatomic potential for the bulk phases of GeTe, which is created using a neural network (NN)…

I review recent results from numerical simulations on the structure and dynamics of the ISM, and attempt to put together a coherent dynamical scenario. In particular, I discuss results on 1) the spatial distribution of the gas components,…

The current understanding of finite temperature phase transitions in QCD is reviewed. A critical discussion of refined phase transition criteria in numerical lattice simulations and of analytical tools going beyond the mean-field level in…

The paper is devoted to the study of a mathematical model for the thermomechanical evolution of metallic shape memory alloys. The main novelty of our approach consists in the fact that we include the possibility for these materials to…

Nucleation of a solid in solid is initiated by the appearance of distinct dynamical heterogeneities, consisting of `active' particles whose trajectories show an abrupt transition from ballistic to diffusive, coincident with the…

In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…

The crystal nucleation from liquid in most cases is too rare to be accessed within the limited timescales of the conventional molecular dynamics (MD) simulation. Here, we developed a "persistent embryo" method to facilitate crystal…

The machine learning potential (MLP) based molecular dynamics (MD) method was applied for constructing the pressure-temperature phase diagram in the barium titanate (BaTiO3) crystals. The nuclear quantum effects (NQEs) on the phase…

We comment on some recent, yet unpublished results concerning instabilities in complex systems and their applications. In particular, we briefly describe main observations during extensive computer simulations of two lattice nonequilibrium…

The influence of pre-strain and temperature on the superior properties exhibited by an Nb nanowire embedded in a NiTi shape memory alloy (SMA) are investigated via molecular dynamics simulations. To this end, a new Nb-Ni-Ti ternary…

We use the phase-field method to study the martensitic transformation at the nanoscale. For nanosystems such as nanowires and nanograins embedded in a stiff matrix, the geometric constraints and boundary conditions have an impact on…

We study a system of classical particles in two dimensions interacting through an isotropic pair potential that displays a martensitic phase transition between a triangular and a rhomboidal structure upon the change of a single parameter.…

The detailed mechanism of bonding in the cold spray process has remained elusive for both experimental and theoretical parties. Adiabatic shear instability and hydrodynamic plasticity models have been so far the most popular explanations.…