Dispersion-Corrected Modified Embedded-Atom Method Bond Order Interatomic Potential for Sulfur

Doyl Dickel; Steven R Gwaltney; Sungkwang Mun; Michael I Baskes; Mark F Horstemeyer

doi:10.1021/acs.jpca.8b07410

Dispersion-Corrected Modified Embedded-Atom Method Bond Order Interatomic Potential for Sulfur

J Phys Chem A. 2018 Dec 13;122(49):9572-9578. doi: 10.1021/acs.jpca.8b07410. Epub 2018 Dec 3.

Authors

Doyl Dickel¹, Steven R Gwaltney², Sungkwang Mun¹, Michael I Baskes^{3

4

5

6}, Mark F Horstemeyer^{1

7}

Affiliations

¹ Center for Advanced Vehicular Systems , Mississippi State University , Starkville , Mississippi 39759 , United States.
² Department of Chemistry , Mississippi State University , Starkville , Mississippi 39759 , United States.
³ Office of Research and Development , Mississippi State University , Starkville , Mississippi 39759 , United States.
⁴ Los Alamos National Laboratory , Los Alamos , New Mexico 87545 , United States.
⁵ Jacobs School of Engineering , University of California at San Diego , La Jolla , California 92093 , United States.
⁶ Department of Materials Science and Engineering , University of North Texas , Denton , Texas 76203 , United States.
⁷ Department of Mechanical Engineering , Mississippi State University , Starkville , Mississippi 39759 , United States.

PMID: 30398872
DOI: 10.1021/acs.jpca.8b07410

Abstract

An interatomic potential for sulfur has been developed using the bond order addition to the modified embedded-atom method (MEAM-BO). In order to correctly model the interaction between molecules, dispersion forces have been included via the DFT-D3 modification. It is demonstrated that this semiempirical classical potential correctly reproduces the behavior of the S₂ dimer, various cyclic sulfur rings, the molecular solids α-, β-, and γ-sulfur, and a number of theoretical, high symmetry sulfur structures. This potential will serve as a useful tool in the atomistic modeling of sulfur and, ultimately, in the modeling of sulfur containing organic compounds using this updated MEAM-BO formalism.