Journal
INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING
Volume 84, Issue 13, Pages 1541-1551Publisher
WILEY
DOI: 10.1002/nme.2948
Keywords
Ewald summation; Wolf summation; long-range interactions; nanowires
Funding
- National Science Foundation [CMMI-0555734, DMR-0907196, EEC-0647560]
- ONR [N00014-08-1-0108]
- ARO [W911NF-08-1-0541, W911NF-08-1-0061]
- Undergraduate Research Grant
- McCormick Corporate Partner Undergraduate Research Grant
- Smith Fellowship
- Office of Science of the U.S. Department of Energy [DE-AC02-06CH11357]
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Ionic compounds pose extra challenges with the appropriate modeling of long-range coulombic interactions. Here, we study the mechanical properties of zinc oxide (ZnO) nanowires using molecular dynamic simulations with Buckingham potential and determine the suitability of the Ewald (Ann. Phys. 1921; 19) and Wolf (J. Chem. Phys. 1999; 110(17):8254-8282) summation methods to account for the long-range Coulombic forces. A comparative study shows that both the summation methods are suitable for modeling bulk structures with periodic boundary conditions imposed on all sides; however, significant differences are observed when nanowires with free surfaces are modeled. As opposed to Wolf's prediction of a linear stress-strain response in the elastic regime, Ewald's method predicts an erroneous behavior. This is attributed to the Ewald method's inability to account for surface effects properly. Additionally, Wolf's method offers highly improved computational performance as the model size is increased. This gain in computational time allows for modeling realistic nanowires, which can be directly compared with the existing experimental results. We conclude that the Wolf summation is a superior technique when modeling non-periodic structures in terms of both accuracy of the results and computational performance. Copyright (C) 2010 John Wiley & Sons, Ltd.
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