Related papers: Atomistic modelling of the Shape Memory Effect
The magnetism is an old problem of Physics. Most interesting part of the research on magnetism is its thermodynamic behaviour. In this review, the thermodynamic phase transitions, mainly in ferromagnetic model systems, are discussed. The…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
In this study, an alloy phase-field model is used to simulate solidification microstructures at different locations within a solidified molten pool. The temperature gradient $G$ and the solidification velocity $V$ are obtained from a…
Nuclear liquid-gas phase transitions are investigated in the framework of static antisymmetrized molecular dynamics (static AMD) model under either a constant volume or a constant pressure. A deuteron quadrupole momentum fluctuation…
Atomistic simulations are used to test the equations of continuum contact mechanics in nanometer scale contacts. Nominally spherical tips, made by bending crystals or cutting crystalline or amorphous solids, are pressed into a flat, elastic…
We overview the concept of dynamical phase transitions in isolated quantum systems quenched out of equilibrium. We focus on non-equilibrium transitions characterized by an order parameter, which features qualitatively distinct temporal…
Nanoparticles (NPs) formed in nonthermal plasmas (NTPs) can have unique properties and applications. However, modeling their growth in these environments presents significant challenges due to the non-equilibrium nature of NTPs, making them…
The shape phase structure and its transition of the nucleus in the transitional region between the U(5) and SU(3) symmetries is restudied within the framework of coherent-state theory with angular momentum projection in IBM-1. The certain…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
Three sets of Co-Ni-Ga alloy nanoparticles have been synthesized by a template-free chemical route. Structural, morphological, shape memory, and magnetic properties of room temperature martensite (M) phase, dual (M + secondary $\gamma$)…
We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…
The temperature dependence of the solid-liquid interfacial free energy, {\gamma}, is investigated for Al and Ni at the undercooled temperature regime based on a recently developed persistent-embryo method. The atomistic description of the…
Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in the experimentally difficult no man's land. Because the…
The large body of experimental data on nuclear fission is analyzed with a semi-empirical ordering scheme based on the macro-microscopic approach and the separability of compound-nucleus and fragment properties on the fission path. We apply…
In this manuscript, we explore the intersection of QML and TN in the context of the one-dimensional ANNNI model with a transverse field. The study aims to concretely connect QML and TN by combining them in various stages of algorithm…
Thermally-driven semi-crystalline polymer networks are capable to achieve both the one-way shape-memory effect and two-way shape-memory effect under stress and stress-free conditions, therefore representing an appealing class of polymers…
The most important recent results in the theory of phase transitions and quantum effects in quantum anharmonic crystals are presented and discussed. In particular, necessary and sufficient conditions for a phase transition to occur at some…
We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…
We describe in detail a recently proposed lattice-Boltzmann model for simulating flows with multiple phases and components. In particular, the focus is on the modeling of one-component fluid systems which obey non-ideal gas equations of…
In the study of crystal nucleation via computer simulations, hard spheres are arguably the most extensively explored model system. Nonetheless, even in this simple model system, the complex thermodynamics of crystal nuclei can sometimes…