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 …

Specialising neural network potentials for accurate properties and application to the mechanical response of titanium

T Wen, R Wang, L Zhu, L Zhang, H Wang… - npj Computational …, 2021 - nature.com
Large scale atomistic simulations provide direct access to important materials phenomena
not easily accessible to experiments or quantum mechanics-based calculation approaches …

Comprehensive first-principles study of stable stacking faults in hcp metals

B Yin, Z Wu, WA Curtin - Acta Materialia, 2017 - Elsevier
The plastic deformation in hcp metals is complex, with the associated dislocation core
structures and properties not well understood on many slip planes in most hcp metals. A first …

Solid solution strengthening of hexagonal titanium alloys: Restoring forces and stacking faults calculated from first principles

P Kwasniak, H Garbacz, KJ Kurzydlowski - Acta Materialia, 2016 - Elsevier
The solid solution strengthening of α-Ti was investigated in respect of dislocation nucleation
and dissociation in all four active glide modes. A series of Ti+ X alloys (X= Al, Sn, V, Zr and …

Origins and dissociation of pyramidal< c+ a> dislocations in magnesium and its alloys

Z Ding, W Liu, H Sun, S Li, D Zhang, Y Zhao… - Acta Materialia, 2018 - Elsevier
Alloying magnesium (Mg) with rare earth elements such as yttrium (Y) has been reported to
activate the pyramidal< c+ a> slip systems and improve the plasticity of Mg at room …

Nanostructured bulk titanium with enhanced properties—strategies and prospects for dental applications

A Sotniczuk, H Garbacz - Advanced Engineering Materials, 2021 - Wiley Online Library
Nanostructuring delivers significant enhancement of Ti mechanical strength and reduces the
size of dental implants while avoiding undesirable alloying elements such as Al or V. Implant …

Dislocation core structure and motion in pure titanium and titanium alloys: A first-principles study

T Tsuru, M Itakura, M Yamaguchi, C Watanabe… - Computational Materials …, 2022 - Elsevier
The deformation mode of some titanium (Ti) alloys differs from that of pure Ti due to alloying
elements in the α-phase. Herein, we investigated all possible slip modes in pure Ti and the …

Effects of solute concentration on the stacking fault energy in copper alloys at finite temperatures

QQ Shao, LH Liu, TW Fan, DW Yuan… - Journal of Alloys and …, 2017 - Elsevier
Stacking-fault energy (SFE) is a critical parameter that influences plastic deformation of Cu
alloys. Here, the SFEs of Cu solid solutions at various temperatures and solute …

Alloying Mg with Gd and Y: Increasing both plasticity and strength

L Tang, W Liu, Z Ding, D Zhang, Y Zhao… - Computational Materials …, 2016 - Elsevier
The addition of rare elements to Mg enhances mechanical behavior via solution and
precipitation strengthening mechanisms. To provide fundamental insight into the underlying …

Temperature dependent stacking fault free energy profiles and partial dislocation separation in FCC Cu

R Namakian, D Moldovan, TD Swinburne - Computational Materials …, 2023 - Elsevier
The generalized stacking fault energy profile is fundamental to models of metal plasticity and
thus a key parameter for alloy design. However, to account for thermal vibrations, models …