Research School » Research School PLUS » Funded Projects » VIPs » VIPs - Cawkwell/Drautz

Interatomic potentials in metals and ionic materials

Prof. Marc Cawkwell
Los Alamos National Laboratory, USA


Prof. Ralf Drautz

Time and date: July 18, 2017 - August 4, 2017

Content: My work at RUB focused on the development of interatomic potentials for the computer simulation of metals and ionic materials. The BOPfox code developed at ICAMS and the LATTE code developed at Los Alamos have very similar requirements for the input parameters that describe the interatomic forces in materials. As yet, there is no unique procedure for generating these input parameters and it remains an ongoing research problem. LANL and the research group of Professor Drautz have independently arrived at similar potential solutions to this problem based on the global optimization of starting guesses derived from first principles electronic structure theory. There will obviously be a significant overlap between the codes we develop to run the global optimization at ICAMS (BOPcat) and LANL (EPO).
I gave a series of three seminars on my research at LANL that spanned length scales from the electronic to atomistic and continuum. The latter, which dealt with how explosives behave under impacts, was advertised to the whole of ICAMS and was well attended. The former two dealt with technical issues of primary interest to Professor Drautz's research group.

Participants: I enjoyed meeting with and learning about the ongoing research of a number of graduate students under the supervision of Professor Drautz and Drs. Mrovec and Hammerschmidt. In particular, the research being performed by the graduate students Jan Jenke, Aparna Subramanyam, and Malte Schroder overlaps heavily with my research at LANL. Hence, we are seeking to host one or more of these students at LANL in the near future. I also enjoyed productive discussions with Drs. Miroslav Cak, Alvin Ladines, Yuri Lysogorskiy, and Susana Fries.

Conclusion: The VIP program fostered a new collaboration between the Theoretical Division of Los Alamos National Laboratory and ICAMS at Ruhr University Bochum. Owing to our common research goals, I expect to host multiple ICAMS students at Los Alamos over the next 2-3 years. My visit provided ICAMS graduate students with a fresh perspective on their research that we hope to pursue. At the same time, I benefited by hearing their research approaches.

Outlook: In the near term, I am eager to host ICAMS students at LANL. I am also looking forward to visiting Bochum again in the summer of 2018, hopefully for a longer duration than in summer 2017.