相关论文: Simulation of crack propagation in alumina with ab…

We extend the program potfit, which generates effective atomic interaction potentials from ab initio data, to electrostatic interactions and induced dipoles. The potential parametrization algorithm uses the Wolf direct, pairwise summation…

We extend the Wolf direct, pairwise r^(-1) summation method with spherical truncation to dipolar interactions in silica. The Tangney-Scandolo interatomic force field for silica takes regard of polarizable oxygen atoms whose dipole moments…

Force matching is an established technique to generate effective potentials for molecular dynamics simulations from first-principles data. This method has been implemented in the open source code potfit. Here, we present a review of the…

The interaction between cracks, as well as their propagation, in single-crystal aluminum is investigated at the atomic scale using the molecular dynamics method and the modified embedded atom method. The results demonstrated that the crack…

Plasma-surface interactions during AlN thin film sputter deposition could be studied by means of reactive molecular dynamics (RMD) methods. This requires an interaction potential that describes all species as well as wall interactions…

We have studied the nuclear structure properties like binding energy, charge radius, quadrupole deformation parameter for various isotopes of Al from the valley of stability to drip line region using the well known relativistic mean field…

The paper uses the spring potential to present interaction between the coarse-grained interfacial particles of the $\alpha$-Al2O3/$\alpha$-Al2O3 and $\alpha$-Fe2O3/$\alpha$-Fe2O3 contacts in the sliding friction study of these micron-scale…

We present a program called potfit which generates an effective atomic interaction potential by matching it to a set of reference data computed in first-principles calculations. It thus allows to perform large-scale atomistic simulations of…

Grazing-incidence X-ray diffraction data are combined with energy-minimization calculations to analyse the atomic structure of the Al-rich (3sqrt{3} x 3sqrt{3})R 30 deg reconstructed surface of sapphire alpha-Al_2O_3(0001). The experiments…

Alumina and aluminum oxyhydroxides underpin chemical-engineering technologies from heterogeneous catalysis, corrosion protection, functional coatings, energy-storage devices, to biomedical components. Yet molecular models that predictively…

We discuss a novel approach that allows to obtain effective potentials from ab initio trajectories. Our method consists in fitting the weighted radial distribution functions obtained from the ab initio data with the ones obtained from…

We introduce a torsional force field for sp$^2$ carbon to augment an in-plane atomistic potential of a previous work (Kalosakas et al, J. Appl. Phys. {\bf 113}, 134307 (2013)) so that it is applicable to out-of-plane deformations of…

Processes involving alpha particles and alpha-like nuclei comprise a major part of stellar nucleosynthesis and hypothesized mechanisms for thermonuclear supernovae. In an effort towards understanding alpha processes from first principles,…

The triboelectrification of conducting materials can be explained by electron transfer between different Fermi levels. However, triboelectrification in dielectrics is poorly understood. The surface dipole formations are shown to be caused…

We present a second-nearest-neighbor Modified Embedded Atom Method (2NN--MEAM) potential for Scandium (Sc) and Aluminum-Scandium (Al--Sc) alloys that unifies cohesive, thermodynamic, and solidification behavior within a single transferable…

This work describes the development of a third-generation charge optimized many-body (COMB3) potential for Al-C and its application to the investigation of aluminum/graphene nanostructures. In particular, the new COMB3 potential was used to…

In this work, we propose a linear machine learning force matching approach that can directly extract pair atomic interactions from ab initio calculations in amorphous structures. The local feature representation is specifically chosen to…

We present the first ab initio lattice calculation of neutron-alpha ($n$-$\alpha$) scattering using nuclear lattice effective field theory (NLEFT) with chiral interactions at next-to-next-to-next-to-leading order (N3LO). Building on the…

A machine learned interatomic potential for AlN was developed using the ultra-fast force field (UF3) methodology. A strong agreement with density functional theory calculations in predicting key structural and mechanical properties,…

We demonstrate a strategy for simulating wide-range X-ray scattering patterns, which spans the small- and wide scattering angles as well as the scattering angles typically used for Pair Distribution Function (PDF) analysis. Such simulated…