[HTML][HTML] Phase diagrams—Why they matter and how to predict them

PY Chew, A Reinhardt - The Journal of Chemical Physics, 2023 - pubs.aip.org
Understanding the thermodynamic stability and metastability of materials can help us to, for
example, gauge whether crystalline polymorphs in pharmaceutical formulations are likely to …

[HTML][HTML] Modeling the mechanical properties of nanoparticles: a review

J Amodeo, L Pizzagalli - Comptes …, 2021 - comptes-rendus.academie-sciences …
Nanoparticles are commonly used in various fields of applications such as electronics,
catalysis or engineering where they can be subjected to a certain amount of stress leading …

Vacancy dependent mechanical behaviors of high-entropy alloy

J Peng, B Xie, X Zeng, Q Fang, B Liu, PK Liaw… - International Journal of …, 2022 - Elsevier
An abundance of defects would be inevitably generated during manufacturing and service in
high-entropy alloys (HEAs). However, the mechanical properties of the damaged HEAs with …

Self–ion irradiation of high purity iron: Unveiling plasticity mechanisms through nanoindentation experiments and large-scale atomistic simulations

K Mulewska, FJ Dominguez-Gutierrez, D Kalita… - Journal of Nuclear …, 2023 - Elsevier
Ion irradiation may enhance material hardness through crystal defect nucleation and
reorganization. In this study, we examine the nanomechanical behavior of high-purity iron …

The origin of jerky dislocation motion in high-entropy alloys

D Utt, S Lee, Y Xing, H Jeong, A Stukowski… - Nature …, 2022 - nature.com
Dislocations in single-phase concentrated random alloys, including high-entropy alloys
(HEAs), repeatedly encounter pinning during glide, resulting in jerky dislocation motion …

Finding defects in glasses through machine learning

S Ciarella, D Khomenko, L Berthier, FC Mocanu… - Nature …, 2023 - nature.com
Structural defects control the kinetic, thermodynamic and mechanical properties of glasses.
For instance, rare quantum tunneling two-level systems (TLS) govern the physics of glasses …

Velocity dependence of moiré friction

Y Song, X Gao, A Hinaut, S Scherb, S Huang… - Nano Letters, 2022 - ACS Publications
Friction force microscopy experiments on moiré superstructures of graphene-coated
platinum surfaces demonstrate that in addition to atomic stick–slip dynamics, a new …

The vibrational entropy spectra of grain boundary segregation in polycrystals

N Tuchinda, CA Schuh - Acta Materialia, 2023 - Elsevier
The vibrational contributions to the energetics of grain boundary segregation are calculated
for binary Ni polycrystals with solutes of Pd, Pt, Ag, Au and Cu. The computational challenge …

[HTML][HTML] Modeling the effect of short-range order on cross-slip in an FCC solid solution

A Abu-Odeh, M Asta - Acta Materialia, 2022 - Elsevier
Short-range ordering (SRO) in single-phase face-centered cubic solid solution alloys has
been linked to changes in mechanical behavior that are correlated with pronounced …

[HTML][HTML] Cross-scale analysis of asphalt binder tensile fracture using molecular dynamics simulation

B Cui, H Wang - Construction and Building Materials, 2024 - Elsevier
The tensile failure behavior of asphalt binder is crucial for longevity and durability of asphalt
concrete, which is one of most common infrastructure materials. This study provides a cross …