Quasi-harmonic vs. ``exact'' surface free energies of Al: a systematic study employing a new interatomic potential
U. Hansen, P. Vogl, V. Fiorentini
Abstract
We discuss a computationally efficient classical many-body potential designed to model the Al-Al interaction in a wide range of bonding geometries. We show that the potential yields results in properties in excellent agreement with experiment and ab initio results for a number of bulk and surface properties, among others for surface and step formation energies, and self-diffusion barriers. As an application, free energy calculations are performed for the Al (100) surface by Monte Carlo thermodynamic integration and the quasi-harmonic approximation. Comparison of the latter approximation with the reference Monte Carlo results provides informations on its range of applicability to surface problems at high temperatures.
Create a lesson
Related papers
Temperature dependence of the charge density from first principles: application to the (222) forbidden reflection in silicon
Jean Paul Nery, Raveena Gupta, Olle Hellman et al.
Coupled anisotropic weak topological states and Floquet mixed-parity altermagnetism in two-dimensional Su-Schrieffer-Heeger models
Kunyuan Feng, Xibin Liu, Chenchen Liu et al.
Grain Boundary Phase Transitions Enable Diffusionless Climb of Disconnections
Md Sharier Nazim, Giacomo Po, Nikhil Chandra Admal
3D Cloud Component Analysis of Atomic Structures
Pai Li
Benchmarking of Fast and Interpretable UF Machine Learning Potentials
Pawan Prakash, Sam Dong, Richard G. Hennig
Grain-Boundary Premelting in High-Entropy Transition Metal Carbides
Marium M. Mou, Caleb Schenck, Samuel E. Daigle et al.