306 citations · 689 across the 15 of their papers we have counts for
16 papers
Screw dislocations in BCC transition metals: from ab initio modeling to yield criterion
Emmanuel Clouet, Baptiste Bienvenu, Lucile Dezerald +1
We show here how density functional theory calculations can be used to predict the temperatureand orientation-dependence of the yield stress of body-centered cubic (BCC) metals in…
Statistical Topology of Bond Networks with Applications to Silica
Benjamin Schweinhart, David Rodney, Jeremy Mason
Whereas knowledge of a crystalline material's unit cell is fundamental to understanding the material's properties and behavior, there are not obvious analogues to unit cells for di…
Nonaffine lattice dynamics with the Ewald method reveals strongly nonaffine elasticity of α-quartz
Bingyu Cui, Alessio Zaccone, David Rodney
A lattice dynamical formalism based on nonaffine response theory is derived for non-centrosymmetric crystals, accounting for long-range interatomic interactions using the Ewald met…
Oxygen-dislocation interaction in titanium from first principles
Nermine Chaari, David Rodney, Emmanuel Clouet
The interaction between screw dislocations and oxygen interstitial atoms is studied with ab initio calculations in hexagonal close-packed titanium. Our calculations evidence a stro…
Oxygen - Dislocation interaction in zirconium from first principles
Nermine Chaari, David Rodney, Emmanuel Clouet
Plasticity in zirconium alloys is mainly controlled by the interaction of 1/3 1210 screw dislocations with oxygen atoms in interstitial octahedral sites of the hexagonal close-pack…
Atomic-scale modeling of twinning disconnections in zirconium
Olivier Mackain, Maeva Cottura, David Rodney +1
Twin growth in hexagonal close-packed zirconium is investigated at the atomic scale by modeling the various disconnections that can exist on twin boundaries. Thanks to a coupling w…