Related papers: Atomic-scale modeling of superalloys
Aluminum alloys, the most widely utilized lightweight structural materials, predominantly depend on coherent complex-structured nano-plates to enhance their mechanical properties. Despite several decades of research, the atomic-scale…
Over the past decades, atomistic simulations of chemical, biological and materials systems have become increasingly precise and predictive thanks to the development of accurate and efficient techniques that describe the quantum mechanical…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
The experimental revolution in ultracold atomic gas physics over the past decades have brought tremendous amounts of new insight to the world of degenerate quantum systems. Here we compare and constrast the developments of cold atomic gases…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…
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…
The influence of pre-strain and temperature on the superior properties exhibited by an Nb nanowire embedded in a NiTi shape memory alloy (SMA) are investigated via molecular dynamics simulations. To this end, a new Nb-Ni-Ti ternary…
Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…
A brief review of models to describe nuclear structure and reactions properties is presented, starting from the historical shell model picture and encompassing modern ab initio approaches. A selection of recent theoretical results on…
Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability.…
Recent advances in quantum technologies have enabled quantum simulation of gauge theories -- some of the most fundamental frameworks of nature -- in regimes far from equilibrium, where classical computation is severely limited. These…
In the initial stages of its development, atomic theory had to bypass the laws of classical electromagnetism in an ad hoc manner in order to explain the stability of atoms. In quantum mechanics, however, the classical theory may find again…
Understanding the physical origin of deformation mechanisms in random alloys requires an understanding of their average behavior and, equally important, the role of local fluctuations around the average. Material properties of random alloys…
Gauge theories represent a fundamental framework underlying modern physics, constituting the basis of the Standard Model and also providing useful descriptions of various phenomena in condensed matter. Realizing gauge theories on accessible…
There are many atomistic simulation methods with very different costs, accuracies, transferabilities, and numbers of empirical parameters. I show how statistical model selection can compare these methods fairly, even when they are very…
Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…
A nanoscale-sized Stirling engine with an atomistic working fluid has been modeled using molecular dynamics simulation. The design includes heat exchangers based on thermostats, pistons attached to a flywheel under load, and a regenerator.…
Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training…