Modeling Amorphous Thin Films: Kinetically Limited Minimization

Pawel Zawadzki, Stephan Lany, John Perkins

Research output: Contribution to journalArticlepeer-review

13 Scopus Citations


Atomic-scale models of amorphous structures are typically generated using a simulated annealing (SA) quench from a melt simulation protocol. This approach resembles the preparation of bulk glasses, but it may not be suitable for modeling amorphous materials produced using low-energy and low-temperature physical vapor deposition, where a deposited atom induces only local relaxations and no equilibrated melt is formed. To account for such growth conditions, we developed the kinetically limited minimization (KLM) technique, in which an amorphous structure is constructed from a randomly initialized structure in a number of local perturbation-relaxation steps. We compare formation energies as well as short- and medium-range order of KLM- and SA-generated structures of a-In2O3, a-ZnO, and a-Si.

Original languageAmerican English
Article number094203
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number9
StatePublished - 16 Sep 2014

Bibliographical note

Publisher Copyright:
© 2014 American Physical Society.

NREL Publication Number

  • NREL/JA-5K00-62106


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