Related papers: Neural-network-enabled molecular dynamics study of…
Using the isothermal molecular dynamics (MD), coalescence/sintering of Au nanoparticles (NPs) was simulated by employing the Nose-Hoover thermostat. The MD simulation was realized by using the well-known open program LAMMPS, its version for…
Atomistic modeling of thin-film processes provides an avenue not only for discovering key chemical mechanisms of the processes but also to extract quantitative metrics on the events and reactions taking place at the gas-surface interface.…
Nanostructured ferroelectrics display exotic multidomain configurations resulting from the electrostatic and elastic boundary conditions they are subject to. While the ferroelectric domains appear frozen in experimental images, atomistic…
Equilibration dynamics of hot oxygen atoms following O2 dissociation on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural network potential enabling first-principles description of O2…
Temperature-induced phase transition in BaTiO3 has been explored using the machine learning analysis of domain morphologies visualized via variable-temperature scanning transmission electron microscopy (STEM) imaging data. This approach is…
Fluids with competing short range attraction and long range repulsive interactions between the particles can exhibit a variety of microphase separated structures. We develop a lattice-gas (generalised Ising) model and analyse the phase…
Determining thermal and physical quantities across a broad temperature domain, especially up to the ultra-high temperature region, is a formidable theoretical and experimental challenge. At the same time it is essential for understanding…
We report low-energy inelastic neutron scattering data of the paramagnetic (PM) to hidden-order (HO) phase transition at $T_0=17.5\,{\rm K}$ in URu$_2$Si$_2$. While confirming previous results for the HO and PM phases, our data reveal a…
A master equation describing the evolution of averaged molecular state occupancies in molecular systems where alternation of molecular energy levels is caused by discrete dichotomous and trichotomous stochastic fields, is derived. This…
We demonstrate machine-learning enabled large-scale dynamical simulations of electronic phase separation in double-exchange system. This model, also known as the ferromagnetic Kondo lattice model, is believed to be relevant for the colossal…
Atomistic control of phase boundaries is crucial for optimizing the functional properties of solid-solution ferroelectrics, yet their microstructural mechanisms remain elusive. Here, we harness machine-learning-driven molecular dynamics to…
Phase transitions among Mg2SiO4 and its high-pressure polymorphs (wadsleyite and ringwoodite) are central to mantle dynamics and deep-mantle material cycling. However, the locations and Pressure-Temperature (P-T) dependences of these phase…
The transition between the gas-, supercritical-, and liquid-phase behaviour is a fascinating topic which still lacks molecular-level understanding. Recent ultrafast two-dimensional infrared spectroscopy experiments suggested that the…
The influence of an external static magnetic field (up to 480 mT)on the structural properties of EuTiO$_3$ (ETO) polycrystalline samples was examined by powder XRD at the Elettra synchrotron facilities in the temperature range 100-300K.…
Machine learning offers an unprecedented perspective for the problem of classifying phases in condensed matter physics. We employ neural-network machine learning techniques to distinguish finite-temperature phases of the strongly correlated…
Materials exhibiting a martensitic phase transition are essential for applications in shape memory alloys, actuators and sensors. Hexamethylbenzene (HMB) has long been considered as a classical example of ferroelastic organic crystals since…
Biomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Conventional molecular mechanics force fields enable large-scale…
Phase transitions (liquid-solid, solid-solid) triggered by temperature changes are studied in free nanosized clusters of TeF_6 (SF_6) with different negative charges assigned to the fluorine atoms. Molecular dynamics simulations at constant…
Real-time dynamics of charge density and lattice displacements is studied during photoinduced ionic-to-neutral phase transitions by using a one-dimensional extended Peierls-Hubbard model with alternating potentials for the one-dimensional…
In the prevalent picture of ultrafast structural phase transitions, the atomic motion occurs in a slowly varying potential energy surface determined adiabatically by the fast electrons. However, this ignores non-conservative forces caused…