Related papers: Modeling molecular crystals formed by spin-active …
Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…
Interatomic potentials have been widely used in atomistic simulations such as molecular dynamics. Recently, frameworks to construct accurate interatomic potentials that combine a systematic set of density functional theory (DFT)…
When suppressing the itinerant antiferromagnetism in chromium by doping with the isostructual itinerant ferromagnet iron, a dome of spin-glass behavior emerges around a putative quantum critical point at an iron concentration $x \approx…
A structure model of atoms of two sizes, interacting with Lennard-Jones potentials and simulated by molecular dynamics, was observed to freeze into a decagonal quasicrystal dominated by Frank-Kasper coordination shells and closely related…
We propose a microscopic, first-principles description of the ionic conduction in crystals. This formalism allows us to gain new insights into the ideal characteristics of general ionic conducting materials and, in particular, solid…
This paper shows by computer simulations that some crystalline systems have curves in their thermodynamic phase diagrams, so-called isomorphs, along which structure and dynamics in reduced units are invariant to a good approximation. The…
We explore the properties of 3-atom complexes of alkali-metal diatomic molecules with alkali-metal atoms, which may be formed in ultracold collisions. We estimate the densities of vibrational states at the energy of atom-diatom collisions,…
We developed new modified embedded-atom method (MEAM) interatomic potentials for the Mg-Al alloy system using a first-principles method based on density functional theory (DFT). The materials parameters, such as the cohesive energy,…
We discuss theoretically ion-atom collisions at low energy and predict the possibility of formation of cold molecular ion by photoassociation. We present results on radiative homo- and hetero-nuclear atom-ion cold collisions that reveal…
A potential function is presented for describing a system of flexible H$_2$O molecules based on the single center multipole expansion (SCME) of the electrostatic interaction. The model, referred to as SCME/f, includes the variation of the…
The process of homogeneous crystal nucleation has been considered in a model liquid, where the interparticle interaction is described by a short-range spherical oscillatory potential. Mechanisms of initiating structural ordering in the…
We present a new phase field crystal model for structural transformations in multi-component alloys. The formalism builds upon the two-point correlation kernel developed in Greenwood et al. for describing structural transformations in pure…
Understanding the sources of losses and chemical reactions of ultracold alkali-metal molecules is among the critical elements needed for their application in precision measurements and quantum technologies. Recent experiments with…
Single magnetic atoms or molecules with large single-ion magnetic anisotropy are highly desired for future applications in high-density data storage and quantum computation. Here we have synthesized an Fe-porphyrin complex on Au(111)…
Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…
In this work, we study the damage in crystalline molybdenum material samples due to neutron bombardment in a primary knock-on atom range of 0.5-10 keV at room temperature. We perform machine learned molecular dynamics (MD) simulations with…
We show theoretically that it is possible to form a cold molecular ion from a pair of colliding atom and ion at low energy by photoassociative two-photon Raman processes. We explore the possibility of stimulated Raman adiabatic passage…
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…
Precise control of spin states and spin-spin interactions in atomic-scale magnetic structures is crucial for spin-based quantum technologies. A promising architecture is molecular spin systems, which offer chemical tunability and…
A machine-learned interatomic potential for Ge-rich Ge$_x$Te alloys has been developed aiming at uncovering the kinetics of phase separation and crystallization in these materials. The results are of interest for the operation of embedded…