Recent progress of uncertainty quantification in small-scale materials science

P Acar - Progress in Materials Science, 2021 - Elsevier
This work addresses a comprehensive review of the recent efforts for uncertainty
quantification in small-scale materials science. Experimental and computational studies for …

Carbon‐based materials for thermoelectrics

P Chakraborty, T Ma, AH Zahiri, L Cao… - … in Condensed Matter …, 2018 - Wiley Online Library
This article reviews the recent progress towards achieving carbon‐based thermoelectric
materials. A wide range of experimental and computational studies on carbon allotropes and …

[HTML][HTML] First principles calculation of lattice thermal conductivity of metals considering phonon-phonon and phonon-electron scattering

Y Wang, Z Lu, X Ruan - Journal of applied Physics, 2016 - pubs.aip.org
The effect of phonon-electron (pe) scattering on lattice thermal conductivity is investigated
for Cu, Ag, Au, Al, Pt, and Ni. We evaluate both phonon-phonon (pp) and pe scattering rates …

Analytic model of dislocation density evolution in fcc polycrystals accounting for dislocation generation, storage, and dynamic recovery mechanisms

A Hunter, DL Preston - International Journal of Plasticity, 2022 - Elsevier
An analytic model of the evolution of dislocation density in fcc polycrystals is described. The
evolution equations approximately account for most known dislocation storage, dynamic …

Dislocation transmission across Σ3 {112} incoherent twin boundary: a combined atomistic and phase-field study

T Ma, H Kim, N Mathew, DJ Luscher, L Cao, A Hunter - Acta Materialia, 2022 - Elsevier
Grain boundaries (GBs) in polycrystalline materials act as impediments to dislocation motion
and result in strengthening. Understanding slip transmission through GBs, specifically twin …

Effects of the stacking fault energy fluctuations on the strengthening of alloys

Y Zeng, X Cai, M Koslowski - Acta Materialia, 2019 - Elsevier
In alloys and high entropy alloys the stacking fault energy varies with the local composition.
The effects of these energy fluctuations on the strengthening are studied using dislocation …

Understanding dislocation mechanics at the mesoscale using phase field dislocation dynamics

IJ Beyerlein, A Hunter - Philosophical Transactions of the …, 2016 - royalsocietypublishing.org
In this paper, we discuss the formulation, recent developments and findings obtained from a
mesoscale mechanics technique called phase field dislocation dynamics (PFDD). We begin …

First-principles modeling of thermal transport in materials: achievements, opportunities, and challenges

T Ma, P Chakraborty, X Guo, L Cao, Y Wang - International Journal of …, 2020 - Springer
Thermal transport properties have attracted extensive research attentions over the past
decades. First-principles-based approaches have proved to be very useful for predicting the …

A phase field dislocation dynamics model for a bicrystal interface system: An investigation into dislocation slip transmission across cube-on-cube interfaces

Y Zeng, A Hunter, IJ Beyerlein, M Koslowski - International Journal of …, 2016 - Elsevier
In this work, we present a phase field dislocation dynamics formulation designed to treat a
system comprised of two materials differing in moduli and lattice parameters that meet at a …

A 3D phase field dislocation dynamics model for body-centered cubic crystals

X Peng, N Mathew, IJ Beyerlein, K Dayal… - Computational Materials …, 2020 - Elsevier
In this work, we present a 3D Phase Field Dislocation Dynamics (PFDD) model for body-
centered cubic (BCC) metals. The model formulation is extended to account for the …