UT physicist accelerates simulations of thin film growth

Amar leverages OSC supercomputers to test more efficient approaches

Thin Film Growth Image

The University of Toledo’s Jacques Amar, Ph.D., leveraged Ohio Supercomputer Center systems to test an accelerated approach to simulating thin film growth. Using two different models (fcc and SOS), Amar compared the regular Kinetic Monte Carlo method (figures A and C) with a first-passage-time approach coupled with the KMC method (figures B and D).

Thin Flim Copper Growth Image

In tests run on Ohio Supercomputer Systems, Jacques Amar, Ph.D., compared the surface simulations of thin film copper growth using regular (a) Kinetic Monte Carlo methods (KMC) and (b) first-passage-time distribution KMC simulations.

Columbus, Ohio (May 17, 2011) - A Toledo, Ohio, physicist has implemented a new mathematical approach that accelerates some complex computer calculations used to simulate the formation of micro-thin materials.


“One of the main advantages of MBE is the ability to control the deposition of thin films and atomic structures on the atomic scale in order to create nanostructures,” explained Amar.


“Ohio’s status as a worldwide manufacturing leader has led OSC to focus on the field of advanced materials as one of our areas of primary support,” noted Ashok Krishnamurthy, co-interim co-executive director of the center. “As a result, numerous respected physicists, chemists and engineers, such as Dr. Amar, have accessed OSC computation and storage resources to advance their vital materials science research.”

Recently, Amar leveraged the center’s powerful supercomputers to implement a “first-passage time approach” to speed up KMC simulations of the creation of materials just a few atoms thick.




Jacques Amar Ph.D. Photo
Jacques Amar, Ph.D.

In particular, Amar and colleagues from the UT department of Physics and Astronomy targeted two atomic-level events for testing the FPT approach: edge-diffusion and corner rounding. Edge-diffusion involves the “hopping” movement of surface atoms – called adatoms – along the edges of islands, which are formed as the material is growing. Corner rounding involves the hopping of adatoms around island corners, leading to smoother islands.


“Both methods provided “very good agreement” between the FPT-KMC approach and regular KMC simulations,” Amar concluded. “In addition, we find that our FPT approach can lead to a significant speed-up, compared to regular KMC simulations.”


Amar’s research was supported through multiple grants from the National Science Foundation, as well as by a grant of computer time from OSC. A paper co-authored by Amar and UT colleagues Giridhar Nandipati and Yunsic Shim, “First-passage time approach to kinetic Monte Carlo simulations of metal (100) growth,” appeared in a recent issue of the journal Physical Review B.

