Alloys created between immiscible elements
E Ma - Progress in materials science, 2005 - Elsevier
The development and understanding of alloys is one of the most important themes of
physical metallurgy. Over the past four decades, the progress in modern processing …
physical metallurgy. Over the past four decades, the progress in modern processing …
Modelling the nano-scale phenomena in condensed matter physics via computer-based numerical simulations
H Rafii-Tabar - Physics reports, 2000 - Elsevier
A review of the atomistic modelling of the behaviour of nano-scale structures and processes
via molecular dynamics (MD) simulation method of a canonical ensemble is presented …
via molecular dynamics (MD) simulation method of a canonical ensemble is presented …
Quinary, senary, and septenary high entropy alloy nanoparticle catalysts from core@ shell nanoparticles and the significance of intraparticle heterogeneity
Colloidally prepared core@ shell nanoparticles (NPs) were converted to monodisperse high
entropy alloy (HEA) NPs by annealing, including quinary, senary, and septenary phases …
entropy alloy (HEA) NPs by annealing, including quinary, senary, and septenary phases …
Accurate and scalable graph neural network force field and molecular dynamics with direct force architecture
Recently, machine learning (ML) has been used to address the computational cost that has
been limiting ab initio molecular dynamics (AIMD). Here, we present GNNFF, a graph neural …
been limiting ab initio molecular dynamics (AIMD). Here, we present GNNFF, a graph neural …
Texts in Computational Science and Engineering
The rapid development of parallel computing systems made it possible to recreate and
predict physical processes on computers. Nowadays, computer simulations complement …
predict physical processes on computers. Nowadays, computer simulations complement …
Understanding the composition and activity of electrocatalytic nanoalloys in aqueous solvents: a combination of DFT and accurate neural network potentials
The shape, size, and composition of catalyst nanoparticles can have a significant influence
on catalytic activity. Understanding such structure–reactivity relationships is crucial for the …
on catalytic activity. Understanding such structure–reactivity relationships is crucial for the …
Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni
We used molecular dynamics (MD) to obtain an atomistic description of the melting, glass
formation, and crystallization processes in metal alloys. These studies use the quantum …
formation, and crystallization processes in metal alloys. These studies use the quantum …
Machine learning classical interatomic potentials for molecular dynamics from first-principles training data
The ever-increasing power of modern supercomputers, along with the availability of highly
scalable atomistic simulation codes, has begun to revolutionize predictive modeling of …
scalable atomistic simulation codes, has begun to revolutionize predictive modeling of …
Gold–Copper Nano-Alloy, “Tumbaga”, in the Era of Nano: Phase Diagram and Segregation
Gold–copper (Au–Cu) phases were employed already by pre-Columbian civilizations,
essentially in decorative arts, whereas nowadays, they emerge in nanotechnology as an …
essentially in decorative arts, whereas nowadays, they emerge in nanotechnology as an …
Molecular dynamics simulation of size and strain rate dependent mechanical response of FCC metallic nanowires
Current computational simulations on metallic nanowires are largely focused on ultrathin
wires with characteristic sizes smaller than 2 nm. The electronic, thermal and optical …
wires with characteristic sizes smaller than 2 nm. The electronic, thermal and optical …