Abstract

The free and potential energy surfaces (F/PES) of atomistic systems contain important information regarding structural stability that is crucial in the development of new materials and devices. An effective method for navigating the energy surface can help to realize new synthesis pathways, fabrication techniques, and aid in the prediction of complex atomic structures. In most physical systems, an accurate exploration of the most stable atomic configurations in the FES can be computationally prohibitive using traditional, temperature dependent Monte-Carlo and dynamics based techniques due to the large spatial rearrangements and long time scales involved. In this work, we demonstrate the role of point defect (PD) mediated processes in navigating the PES by implementing PD transformations in a conventional PES exploration technique in order to enable shortcuts in finding the global energy minimum. Using the standard minima-hopping method as a means of sampling the PES, we discuss the details of a point defect mediated Minima-Hopping (PDMH) approach. We study the necessity of incorporating classification and biasing techniques during the search, such as a funnel characterization procedure with an accompanying super-basin history list. An example of our method is demonstrated on fullerene clusters starting from known, nearby low energy configurations. The results show that our method can enable pathways toward the global minimum energy configuration where an optimized MH calculation could not. The implications of such a method are discussed along with future areas of development.

Original languageEnglish (US)
Pages (from-to)1-8
Number of pages8
JournalComputational Materials Science
Volume166
DOIs
StatePublished - Aug 2019

Keywords

  • Energy super-basin
  • Fullerene
  • Minima Hopping
  • Point defect
  • Potential energy surface

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Fingerprint Dive into the research topics of 'Coupling point defects and potential energy surface exploration'. Together they form a unique fingerprint.

  • Cite this