Size and temperature effects on surface energy of Au and Fe nanoparticles from atomistic simulations

The Influence of the Components of the 06ХН28МДТ Alloy (Analogue of AISI904L Steel) and the Parameters of the Model Chloride-Containing Recycled Water of Enterprises on Its Pitting Resistance

“…For example, within the framework of ab initio calculations, a many-particle potential is first formed, and then, by sorting through atomic configurations, the total force from all atoms on a selected atom is equal to zero, etc. As a result, the equilibrium shape of the cluster in vacuum, temperature T = 0 and distances between atoms correspond to zero pressure [20,21,[27][28][29][30], which can be considered as a mechanical analogue of thermodynamics (criticism of the thermodynamic approach for clusters in a rarefied atmosphere was given in [13]). The resulting cluster shape is never spherical.…”