Related papers: Melting of MgO studied using a multicanonical ense…
We use first-principles techniques to re-examine the suggestion that transitions seen in high-P experiments on Mo are solid-solid transitions from the bcc structure to either the fcc or hcp structures. We confirm that in the harmonic…
A Monte-Carlo approach to proton stopping in warm dense matter is implemented into an existing particle-in-cell code. The model is based on multiple binary-collisions among electron-electron, electron-ion and ion-ion, taking into account…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
The present manuscript gives a theoretical description of the first-order phase transition in a cell fluid model with a modified Morse potential and additional repulsive interaction. In the framework of the grand canonical ensemble, the…
We propose an approach for computing the Gibbs free energy difference between phases of a material. The method is based on the determination of the average force acting on interfaces that separate the two phases of interest. This force,…
We present an embedding technique for metallic systems that makes it possible to model energy dissipation into substrate phonons during surface chemical reactions from first principles. The separation of chemical and elastic contributions…
We study multiple ionization in proton collisions with water, methane, and ammonia molecules using an independent-atom model. Previous work on total (net) capture and ionization cross sections is extended to treat the multiple ionization…
A combination of first-principles density functional theory calculations and a search over structures predicts the stability of a proton-transfer modification of ammonia monohydrate with space group P4/nmm. The phase diagram is calculated…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
Melting kinetics of polycrystalline materials is analyzed on the basis of a new model which explicitly couples homogeneous and heterogeneous melting mechanisms. The distinct feature of this approach lies in its ability to evaluate not only…
Recent experiments indicate that electromagnetic hysteresis behavior can be exhibited at the molecular level.A MD simulation using 2-body potentials and switches to form and break bonds is implemented to determine whether chemical reaction…
The melting point of a material constitutes a pivotal property with profound implications across various disciplines of science, engineering, and technology. Recent advancements in machine learning potentials have revolutionized the field,…
The hydration of magnesium oxide (MgO) to magnesium hydroxide (Mg(OH)$_2$) is a fundamental solid-surface chemical reaction with significant implications for materials science. Yet its molecular-level mechanism from water adsorption to…
Ultrafast laser measurements probe the non-equilibrium dynamics of excited electrons in metals with increasing temporal resolution. Electronic structure calculations can provide a detailed microscopic understanding of hot electron dynamics,…
The sensitivity of the Statistical Multifragmentation Model to the underlying statistical assumptions is investigated. We concentrate on its micro-canonical, canonical, and isobaric formulations. As far as average values are concerned, our…
Atomistic simulations provide a meaningful way to determine the physico-chemical properties of liquids in a consistent theoretical framework. This approach takes on particular usefulness for the study of molten carbonates, in a context…
We examine the temperature dependence of thermopower in the single band Hubbard model using dynamical mean-field theory. The strong Coulomb interaction brings about the coherent-to-incoherent crossover as temperature increases. As a result,…
A quantum statistical model of nuclear multifragmentation is proposed. The recurrence equation method used within the canonical ensemble makes the model solvable and transparent to physical assumptions and allows to get results without…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
The parameters of many-body potentials for Co, Nb and Zr metals, based on the embedded-atom method, have been systematically derived. The analytical potential scheme allows us to reproduce correctly the cohesive energies and structural…