Ab initio modeling of dislocation core properties in metals and semiconductors

D Rodney, L Ventelon, E Clouet, L Pizzagalli… - Acta Materialia, 2017 - Elsevier
Dislocation cores, the regions in the immediate vicinity of dislocation lines, control a number
of properties such as dislocation mobility, cross-slip and short-range interactions with other …

Recent advances in micro-alloyed wrought magnesium alloys: Theory and design

B Jiang, Z Dong, A Zhang, J Song, F Pan - Transactions of Nonferrous …, 2022 - Elsevier
Micro-alloying design of wrought magnesium (Mg) alloys is an important strategy to achieve
high mechanical properties at a low cost. In the last two decades, significant progress has …

Ductility improvement of Mg alloys by solid solution: Ab initio modeling, synthesis and mechanical properties

S Sandlöbes, Z Pei, M Friák, LF Zhu, F Wang… - Acta Materialia, 2014 - Elsevier
The I 1 intrinsic stacking fault energy (I 1 SFE) serves as an alloy design parameter for
ductilizing Mg alloys. In view of this effect we have conducted quantum–mechanical …

Generalized stacking fault energy, ideal strength and twinnability of dilute Mg-based alloys: A first-principles study of shear deformation

SL Shang, WY Wang, BC Zhou, Y Wang, KA Darling… - Acta materialia, 2014 - Elsevier
In an effort to establish a scientific foundation for the computational development of
advanced Mg-based alloys, a systematic study of the generalized stacking fault (GSF) …

The effect of rare earth element segregation on grain boundary energy and mobility in magnesium and ensuing texture weakening

CD Barrett, A Imandoust, H El Kadiri - Scripta Materialia, 2018 - Elsevier
This paper elucidates a key puzzle related to texture randomization-effect of rare earth on
grain boundaries. We use electron back-scatter diffraction and molecular dynamics to …

On the ductility of magnesium based materials: A mini review

UM Chaudry, K Hamad, JG Kim - Journal of Alloys and Compounds, 2019 - Elsevier
Due to its light weight and natural availability, magnesium has been received a great
attention. On the other hand, the intrinsic brittleness of magnesium usually restricts its …

Magnesium interatomic potential for simulating plasticity and fracture phenomena

Z Wu, MF Francis, WA Curtin - Modelling and Simulation in …, 2015 - iopscience.iop.org
Magnesium has multiple dislocation and twinning systems with starkly different properties,
which make its plastic deformation strongly anisotropic and highly complex. Existing …

Analysis of double cross-slip of pyramidal I< c+ a> screw dislocations and implications for ductility in Mg alloys

R Ahmad, Z Wu, WA Curtin - Acta Materialia, 2020 - Elsevier
Solute accelerated cross-slip of pyramidal< c+ a> screw dislocations has recently been
recognized as a crucial mechanism in enhancing the ductility of solid-solution Mg alloys. In …

Flow stress and work hardening of Mg-Y alloys

A Kula, X Jia, RK Mishra, M Niewczas - International Journal of Plasticity, 2017 - Elsevier
Flow stress and work hardening behaviour of Mg-Y binary alloys have been studied under
uniaxial tension and compression at 4 K, 78 K and 298 K. Electron microscopy observations …

Role of yttrium in activation of< c+ a> slip in magnesium: An atomistic approach

KH Kim, JB Jeon, NJ Kim, BJ Lee - Scripta Materialia, 2015 - Elsevier
The effect of Y addition on the slip behavior of an edge dislocation on basal, prismatic and
second-order pyramidal slip planes of Mg has been investigated using a molecular …