First-principles calculations of the viscosity in multicomponent metallic melts: Al-Cu-Ni as a test case

N Kondratyuk, R Ryltsev, V Ankudinov… - Journal of Molecular …, 2023 - Elsevier
Calculating viscosity in multicompoinent metallic melts is a challenging task for both
classical and ab initio molecular dynamics simulations methods. The former may not to …

On structural rearrangements during the vitrification of molten copper

MI Ojovan, DV Louzguine-Luzgin - Materials, 2022 - mdpi.com
We utilise displacement analysis of Cu-atoms between the chemical bond-centred Voronoi
polyhedrons to reveal structural changes at the glass transition. We confirm that the …

Crystallization of FCC and BCC liquid metals studied by molecular dynamics simulation

DV Louzguine-Luzgin, AI Bazlov - Metals, 2020 - mdpi.com
The atomic structure variations on cooling, vitrification and crystallization processes in liquid
metals face centered cubic (FCC) Cu are simulated in the present work in comparison with …

[HTML][HTML] Crystal nucleation and growth processes in Cu-rich glass-forming Cu–Zr alloys

AKA Lu, DV Louzguine-Luzgin - The Journal of Chemical Physics, 2022 - pubs.aip.org
The glass formation ability of an alloy depends on two competing processes: glass-
transition, on one hand, and crystal nucleation and growth, on the other hand. While these …

Theoretical and computational approaches to predicting the viscosity of liquids

ND Kondratyuk, VV Pisarev - Uspekhi Fizicheskikh Nauk, 2023 - ufn.ru
Predictive models for the shear viscosity of liquids and gases along with exact equations of
state are of great practical importance for hydrodynamic modeling of processes occurring in …

Can we accurately calculate viscosity in multicomponent metallic melts?

N Kondratyuk, R Ryltsev, V Ankudinov… - arxiv preprint arxiv …, 2022 - arxiv.org
Calculating viscosity in multicompoinent metallic melts is a challenging task for both
classical and\textit {ab~ initio} molecular dynamics simulations methods. The former may not …

Molecular dynamics simulation of glass transition of the supercooled Zr–Nb melt

SS Kliavinek, LN Kolotova - Journal of Experimental and Theoretical …, 2020 - Springer
The glass transition of the supercooled Zr–Nb melt has been investigated by molecular
dynamics simulation. The dependence of the critical glass transition rate on the percentage …

Modeling of glass transition process and elastic properties of Zr-Nb amorphous alloys

SS Kliavinek, LN Kolotova - Journal of Non-Crystalline Solids, 2021 - Elsevier
The glass transition of supercooled Z r− N b melt was studied by molecular dynamics
modeling. Glass transition temperature was determined using by different criteria such as …

Collective behaviour of a glass-forming film of pure aluminium

DI Fleita, GE Norman, VV Pisarev - Journal of Physics …, 2020 - iopscience.iop.org
The previously discovered features of the temperature behaviour of four-point spatial
correlators allow us to study transitions to metastable states. Similar integral characteristics …

Probing the self-diffusion process in Aluminium

JH Mokkath - Journal of Molecular Modeling, 2022 - Springer
An in-depth understanding of the diffusion process in liquid metals is a key to design and
engineering new high-performance materials. In this study, using molecular dynamics …