Related papers: An embedded-atom method model for liquid Co, Nb, Z…
In order to study ultracold charge-transfer processes in hybrid atom-ion traps, we have mapped out the potential energy curves and molecular parameters for several low lying states of the Rb, Yb$^+$ system. We employ both a multi-reference…
Most widely used machine learned (ML) potentials for condensed phase applications rely on many-body permutationally invariant polynomial (PIP) or atom-centered neural networks (NN). However, these approaches often lack chemical…
We present the development and applications of a quadratic Spectral Neighbor Analysis Potential (q-SNAP) for ferromagnetic cobalt. Trained on Density Functional Theory calculations using the Perdew-Burke-Ernzerhof (DFT-PBE) functional, this…
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
We study the electronic properties (density of states, conductivity and thermopower) of some nearly--free--electron systems: the liquid alkali metals and two liquid alloys, Li-Na and Na-K. The study has been performed within the…
A simple fitting approach is used for modeling the compressive yield strength of body centered cubic (bcc) solid solution high entropy alloys in Al-Hf-Nb-Mo-Ta-Ti-V-Zr system. It is proposed that the yield strength could be modeled by a…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Material characterization in nano-mechanical tests requires precise interatomic potentials for the computation of atomic energies and forces with near-quantum accuracy. For such purposes, we develop a robust neural-network interatomic…
Atomistic simulations can provide useful insights into the physical properties of multi-principal-element alloys. However, classical potentials mostly fail to capture key quantum (electronic-structure) effects. We present a deep 3D…
In this work we revisit vast amount of existing data on physical properties of Ti-Zr-Nb-(Cu,Ni,Co) glassy alloys over a broad range of concentrations (from the high entropy range to that of conventional Cu-, Ni- or Co-rich alloys). By using…
Nanoindentation is a powerful tool capable of providing fundamental insights of material elastic and plastic response at the nanoscale. Alloys at nanoscale are particularly interesting as the local heterogeneity and deformation mechanism…
While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…
We develop a machine-learned interatomic potential for AlCrCuFeNi high-entropy alloys (HEA) using a diverse set of structures from density functional theory calculated including magnetic effects. The potential is based on the…
In this article we employ density functional theory in the generalized gradient approximation to investigate the structural and electronic properties of the solid solution alloy $\text{Zn}\text{Se}_x\text{S}_{1-x}$ in the wurtzite…
A Kubo-Greenwood-like equation for the Gilbert damping parameter $\alpha$ is presented that is based on the linear response formalism. Its implementation using the fully relativistic Korringa-Kohn-Rostoker (KKR) band structure method in…
For the family of model soft Coulomb potentials represented by V(r) = -\frac{Z}{(r^q+\beta^q)^{\frac{1}{q}}}, with the parameters Z>0, \beta>0, q \ge 1, it is shown analytically that the potentials and eigenvalues, E_{\nu\ell}, are…
We have obtained accurate ab initio quartet potentials for the diatomic metastable triplet helium + alkali-metal (Li, Na, K, Rb) systems, using all-electron restricted open-shell coupled cluster singles and doubles with noniterative triples…
We develop a theoretical method within the framework of relativistic many-body theory to accurately treat correlation corrections in atoms with few valence electrons. This method combines the all-order approach currently used in precision…
In radiation damage cascade displacement spikes ions and electrons can reach very high temperatures and be out of thermal equilibrium. Correct modelling of cascades with molecular dynamics should allow for the non-adiabatic exchange of…