Andrew
Duff
 
 
 
 
 
 
 
 
No

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I work at Daresbury Laboratory on a range of topics, primarily related to force-field optimization for both atomistic and mesoscale applications. For the former, I am developer of MEAMfit ( https://www.scd.stfc.ac.uk/Pages/MEAMfit-v2.aspx ), ​​​​for fitting LAMMPS-usable modified embedded atom method (MEAM) potentials directly to VASP density functional theory (DFT) results. Regarding the latter, I work with Richard Anderson and collaborators from IBM to develop frameworks for automatic force-field optimization in relation to formulation (micellar) applications.

I have a strong interest in material science methodologies, having recently developed the TU-TILD approach  with Mike Finnis at Imperial College and Blazej Grabowski and Joerg Neugebauer at the Max Planck Institute for Iron Research ​ for computing accurate thermodynamic properties of refractory alloys up to the melting point. I am currently seeking opportunities to advance the methodology to address industrially relevant challenges.

I studied for an MSci and BA (Hons) in Theoretical Physics at the University of Cambridge, and undertook a PhD at the University of Bristol comparing the effectiveness of DFT exchange-correlation functionals against quantum Monte Carlo calculations. In subsequent postdoctoral fellowships I investigated the diffusion of carbon in ferrite (bcc-Fe); the surface thermodynamics of the semiconductor indium gallium nitride; and most recently the high temperature properties of the ultra-high temperature ceramic, zirconium carbide.​