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Kinetic Monte Carlo simulation of polycrystalline silver metal electrodeposition: scaling of roughness and effects of deposition parameters.
Phys Chem Chem Phys
February 2023
Sulta Moulay Slimane University of Beni Mellal, Polydisciplinary Faculty of Khouribga, Laboratory LS2ME, B.P. 145, 2500 Khouribga, Morocco.
In this work, a kinetic Monte Carlo (KMC) technique was used to simulate the growth morphology of electrodeposited polycrystalline Ag thin films under a galvanostatic condition (current density). The many-body Embedded Atom Method (EAM) potential has been used to describe the Ag-Ag atomic interaction. Herein, the surface morphology is affected by the kinetic diffusion of adatoms where four jump processes are considered, namely hopping, exchange, step-edge exchange and grain boundary.
View Article and Find Full Text PDFEffect of the stiffness of interparticle bonds on properties of delocalized nonlinear vibrational modes in an fcc lattice.
Phys Rev E
June 2022
Institute of Molecule and Crystal Physics, Ufa Federal Research Centre of Russian Academy of Sciences, Oktyabrya Avenue 151, Ufa 450075, Russia.
Delocalized nonlinear vibrational modes (DNVMs) supported in crystal lattices are exact solutions to the equations of motion of particles that are determined by the symmetry of the lattices. DNVMs exist for any vibration amplitudes and for any interparticle potentials. It is important to know how the properties of DNVMs depend on the parameters of interparticle potentials.
View Article and Find Full Text PDFExploration of Entropy Pair Functional Theory.
Entropy (Basel)
April 2022
Department of Materials Science & Engineering, University of Tennessee, Knoxville, TN 37996, USA.
Evaluation of the entropy from molecular dynamics (MD) simulation remains an outstanding challenge. The standard approach requires thermodynamic integration across a series of simulations. Recent work Nicholson et al.
View Article and Find Full Text PDFPhysically Motivated Recursively Embedded Atom Neural Networks: Incorporating Local Completeness and Nonlocality.
Phys Rev Lett
October 2021
Hefei National Laboratory for Physical Science at the Microscale, Key Laboratory of Surface and Interface Chemistry and Energy Catalysis of Anhui Higher Education Institutes, Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, China.
Recent advances in machine-learned interatomic potentials largely benefit from the atomistic representation and locally invariant many-body descriptors. It was, however, recently argued that including three-body (or even four-body) features is incomplete to distinguish specific local structures. Utilizing an embedded density descriptor made by linear combinations of neighboring atomic orbitals and realizing that each orbital coefficient physically depends on its own local environment, we propose a recursively embedded atom neural network model.
View Article and Find Full Text PDFCalculation of elastic constants of embedded-atom-model potentials in the NVT ensemble.
Phys Rev E
June 2021
Racah Institute of Physics, The Hebrew University, 9190401 Jerusalem, Israel.
A method for the calculation of elastic constants in the NVT ensamble using molecular dynamics (MD) simulation with a realistic many-body embedded-atom-model (EAM) potential is studied in detail. It is shown that, in such NVT MD simulations, the evaluation of elastic constants is robust and accurate because it gives the elastic tensor in a single simulation which converges using a small number of time steps and particles. These results highlight the applicability of this method in (i) the calculation of local elastic constants of nonhomogeneous crystalline materials and (ii) the calibration of interatomic potentials, as a fast and accurate alternative to the common method of explicit deformation, which requires a set of consistent simulations at different conditions.
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