Molecular dynamics simulation of nanoindentation in Al and Fe: On the influence of system characteristics
Indentation is one of the most widely used methods to determine the characteristics of
metallic materials. Molecular dynamics (MD) simulations are a powerful tool to investigate …
metallic materials. Molecular dynamics (MD) simulations are a powerful tool to investigate …
[HTML][HTML] Can a deep-learning model make fast predictions of vacancy formation in diverse materials?
The presence of point defects, such as vacancies, plays an important role in materials
design. Here, we explore the extrapolative power of a graph neural network (GNN) to predict …
design. Here, we explore the extrapolative power of a graph neural network (GNN) to predict …
High accuracy and transferability of a neural network potential through charge equilibration for calcium fluoride
We investigate the accuracy and transferability of a recently developed high-dimensional
neural network (NN) method for calcium fluoride, fitted to a database of ab initio density …
neural network (NN) method for calcium fluoride, fitted to a database of ab initio density …
Effects of alloying concentration on the aqueous corrosion and passivation of aluminum-manganese-molybdenum concentrated alloys
The effects of alloying concentration on the aqueous corrosion behavior of aluminum-
manganese-molybdenum (Al-Mn-Mo) alloys with 8–20 at% Mn and 0–30 at% Mo were …
manganese-molybdenum (Al-Mn-Mo) alloys with 8–20 at% Mn and 0–30 at% Mo were …
Modified embedded-atom method interatomic potentials for Al-Cu, Al-Fe and Al-Ni binary alloys: From room temperature to melting point
Second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic
potentials are developed for binary aluminum (Al) alloys applicable from room temperature …
potentials are developed for binary aluminum (Al) alloys applicable from room temperature …
Thermo-mechanical characteristics of oxide-coated aluminum nano-powder
This paper presents a comprehensive study on the thermo-mechanical characteristics of
oxide-coated aluminum nano-powder, which is a crucial property for their application in …
oxide-coated aluminum nano-powder, which is a crucial property for their application in …
Surface tension of aluminum-oxygen system: A molecular dynamics study
Despite the fact that aluminum is one of the most commonly-used elements, experimental
results on the value of its surface tension are largely scattered due to the high sensitivity of …
results on the value of its surface tension are largely scattered due to the high sensitivity of …
Efficient moment tensor machine-learning interatomic potential for accurate description of defects in Ni-Al Alloys
J Wang, P Liu, H Zhu, M Liu, H Ma, Y Chen… - arxiv preprint arxiv …, 2024 - arxiv.org
Combining the efficiency of semi-empirical potentials with the accuracy of quantum
mechanical methods, machine-learning interatomic potentials (MLIPs) have significantly …
mechanical methods, machine-learning interatomic potentials (MLIPs) have significantly …
Atomistic Simulations of the Crystalline-to-Amorphous Transformation of γ-Al2O3 Nanoparticles: Delicate Interplay between Lattice Distortions, Stresses, and Space …
The size-dependent phase stability of γ-Al2O3 was studied by large-scale molecular
dynamics simulations over a wide temperature range from 300 to 900 K. For the γ-Al2O3 …
dynamics simulations over a wide temperature range from 300 to 900 K. For the γ-Al2O3 …
Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad
We briefly outline the Charge Optimized Many Body (COMB) potential formalism, which
enables the molecular dynamics simulation of complex materials structures in which multiple …
enables the molecular dynamics simulation of complex materials structures in which multiple …