Interatomic potentials for oxide - metal interfaces in molecular dynamics

Project: Research

Ackland, Graeme (Principal Investigator)

School of Physics and Astronomy

Status	Finished
Effective start/end date	1/05/14 → 30/04/19

Total award	£35,000.00
Funding organisation	UK-based charities
Funder project reference	WM130109

Period	1/05/14 → 30/04/19

Research outputs

Developing an interatomic potential for martensitic phase transformations in zirconium by machine learning
Research output: Contribution to journal › Article › peer-review
DEVELOPMENT OF OXIDATION RESISTANT TITANIUM ALLOYS BY NIOBIUM ADDITION
Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
Property trends in simple metals: An empirical potential approach
Research output: Contribution to journal › Article › peer-review
Rapid Equilibration by algorithmic quenching the ringing mode in molecular dynamics
Research output: Contribution to journal › Article › peer-review
Origin of the abnormal diffusion of transition metal in rutile
Research output: Contribution to journal › Article › peer-review
Origin of the abnormal diffusion of transition metal in rutile
Research output: Contribution to journal › Article › peer-review
Hydrogenation induced carrier mobility polarity reversal in single layer AlN
Research output: Contribution to journal › Article › peer-review
monteswitch: A package for evaluating solid-solid free energy differences via lattice-switch Monte Carlo
Research output: Contribution to journal › Article › peer-review
Simple thermodynamic model for the hydrogen phase diagram
Research output: Contribution to journal › Article › peer-review
Infrared Peak Splitting from Phonon Localization in Solid Hydrogen
Research output: Contribution to journal › Article › peer-review
Development of an interatomic potential for the simulation of Defects, Plasticity and Phase Transformations in Titanium
Research output: Contribution to journal › Article › peer-review
When immiscible becomes miscible—Methane in water at high pressures
Research output: Contribution to journal › Article › peer-review
Quantum and isotope effects in lithium metal
Research output: Contribution to journal › Article › peer-review
Stacking Characteristics of Close Packed Materials
Research output: Contribution to journal › Article › peer-review
Influence of transition group elements on the stability of the delta- and eta-phase in nickelbase alloys
Research output: Contribution to journal › Article › peer-review
The role of van der Waals and exchange interactions in high-pressure solid hydrogen
Research output: Contribution to journal › Article › peer-review
Icosahedral (H2)13 supermolecule
Research output: Contribution to journal › Article › peer-review
MIST: A Simple and Efficient Molecular Dynamics Abstraction Library for Integrator Development
Research output: Contribution to journal › Article › peer-review