[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 …
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 …
catalysis or engineering where they can be subjected to a certain amount of stress leading …
Vacancy dependent mechanical behaviors of high-entropy alloy
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 …
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 …
reorganization. In this study, we examine the nanomechanical behavior of high-purity iron …
The origin of jerky dislocation motion in high-entropy alloys
Dislocations in single-phase concentrated random alloys, including high-entropy alloys
(HEAs), repeatedly encounter pinning during glide, resulting in jerky dislocation motion …
(HEAs), repeatedly encounter pinning during glide, resulting in jerky dislocation motion …
Finding defects in glasses through machine learning
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 …
For instance, rare quantum tunneling two-level systems (TLS) govern the physics of glasses …
Velocity dependence of moiré friction
Friction force microscopy experiments on moiré superstructures of graphene-coated
platinum surfaces demonstrate that in addition to atomic stick–slip dynamics, a new …
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 …
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 …
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
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 …
concrete, which is one of most common infrastructure materials. This study provides a cross …