相关论文: Reinterpretation of bond-valence model with bond-o…

Light-manipulation of correlated electronic phases in solids offers the tantalizing prospect of realizing electronic devices operating at the ultrafast time-scale. In this context, the experimental realization of non-equilibrium transitions…

We start from the polynomic interatomic potentials introduced by Wojde{\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's…

We introduce Orb-v3, the next generation of the Orb family of universal interatomic potentials. Models in this family expand the performance-speed-memory Pareto frontier, offering near SoTA performance across a range of evaluations with a…

In this work, we developed an interatomic potential for saturated hydrocarbons using the modified embedded-atom method (MEAM), a reactive semi-empirical many-body potential based on density functional theory and pair potentials. We…

Interatomic potentials provide a means to simulate extended length and time scales that are outside the reach of ab initio calculations. The development of an interatomic potential for a particular material requires the optimization of the…

Motivated by the colossal negative thermal expansion recently found in BiNiO$_3$, the valence transition accompanied by the charge transfer between the Bi and Ni sites is theoretically studied. We introduce an effective model for Bi-$6s$…

Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…

In our recent works, we used a nearest-neighbor broken bond (NNBB) model to fit the surface energy of Pt, Pd, and Au surfaces [Adv. Theory Simul. 1800127 (2018)]. It was verified that this model could describe the surface energies of above…

The local structure of high pressure BaTiO$_3$ has been interrogated by neutron total scattering methods, up to pressures of 4.18 GPa at ambient temperature. Competitive refinements of cubic, tetragonal and rhombohedral distortion modes…

This paper studies the bond valence method (BVM) and its application in the non-isovalent semiconductor alloy (GaN)$_{\rm{1-x}}$(ZnO)$_{\rm{x}}$. Particular attention is paid to the role of short-range order (SRO). A physical interpretation…

A precise analysis of point defects in solids requires accurate molecular dynamics (MD) simulations of large-scale systems. However, ab initio MD simulations based on density functional theory (DFT) incur high computational cost, while…

Pseudopotentials, tight-binding models, and $k\cdot p$ theory have stood for many years as the standard techniques for computing electronic states in crystalline solids. Here we present the first new method in decades, which we call…

A vector order parameter phase field model derived from a grand potential functional is presented as a new approach for modeling polycrystalline solidification of alloys. In this approach, the grand potential density is designed to contain…

Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the…

It has been a long challenge to analytically construct the quantitative temperature-dependent multi-well free-energy landscape over the space of order parameters describing phase transitions and associated critical phenomena. Here we…

We develop a resummed thermodynamic perturbation theory for bond cooperativity in associating fluids by extension of Wertheim's multi - density formalism. We specifically consider the case of an associating hard sphere with two association…

Atomistic models like tight-binding (TB), bond-order potentials (BOP) and classical potentials describe the interatomic interaction in terms of mathematical functions with parameters that need to be adjusted for a particular material. The…

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…

A new model for computer simulation of solids, composed of bonded rigid body particles, is proposed. Vectors rigidly connected with particles are used for description of deformation of a single bond. The expression for potential energy of…

The empirical valence bond (EVB) method [J. Chem. Phys. 52, 1262 (1970)] has always embodied charge transfer processes. The mechanism of that behavior is examined here and recast for use as a new empirical potential energy surface for…