261 citations
- Culham Centre for Fusion EnergyGB292 papers
- Max Planck Institute for Plasma PhysicsDE70 papers
- University of OxfordGB70 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR64 papers
- CEA CadaracheFR60 papers
- United Kingdom Atomic Energy AuthorityGB58 papers
- University of YorkGB50 papers
- Imperial College LondonGB40 papers
- University of WarwickGB38 papers
- Centre National de la Recherche ScientifiqueFR29 papers
- École Polytechnique Fédérale de LausanneCH29 papers
- Chalmers University of TechnologySE26 papers
Showing 2017 · cond-mat.mtrl-sciShow all
3 papers · 2 filters
cond-mat.mtrl-sci2017★ 24 cited
Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle
Thomas D. Swinburne, James R. Kermode
Hybrid quantum/classical techniques can flexibly couple ab initio simulations to an empirical or elastic medium to model materials systems that cannot be contained in small periodi…
cond-mat.mtrl-sci2017★ 20 cited
Defect processes in BeX Beryllides
Matthew L Jackson, Patrick A Burr, Robin W Grimes
The stability of intrinsic point defects in BeX intermetallics (where X = Ti, V, Mo or W) are predicted using density functional theory simulations and discussed with respec…
cond-mat.mtrl-sci2017★ 25 cited
Chromium-vacancy clusters in dilute bcc Fe-Cr alloys: an ab initio study
M. Yu. Lavrentiev, D. Nguyen-Manh, S. L. Dudarev
Using an ab initio approach, we explore the stability of small vacancy and vacancy-chromium clusters in dilute body-centred cubic Fe-Cr alloys. To explain experimental observations…