TY - JOUR
T1 - Systematic analysis of local atomic structure combined with 3D computer graphics
AU - Faken, Daniel
AU - Jónsson, Hannes
N1 - Funding Information: We have had several helpful discussions with Marco Ronchetti and his group, and with John Shelley. This work has been supported in part by NSF grant CHE-9217774 and by the NSF-REU program (DF). Part of the code development was done at Centre Europ6en De Calcul Atomique et Mol6culaire (CECAM) in Orsay, France, with financial support from the institute. The computer program was developed as part of an effort to integrate research level computers and chemistry software into the undergraduate curriculum. For this purpose, a computer teaching laboratory has been established at the University of Washington Chemistry Department, under a grant from the NSF (CHE-9114495)
PY - 1994/3
Y1 - 1994/3
N2 - The implementation of a method for systematic analysis of local atomic structure in combination with 3D computer graphics is described. The method, Common Neighbor Analysis, is a decomposition of the radial distribution function according to the local environment of the pairs of atoms and can provide direct interpretation of various features of the radial distribution function in terms of atomic structure. It can also be used to identify atoms in particular environment, such as FCC, HCP, BCC or icosahedral. We describe an application of this program to a study of crystal nucleation in a molten Cu slab. While the majority of atoms in the resulting crystals are classified as being FCC, stacking faults are observed and can be traced back to the near-critical nuclei.
AB - The implementation of a method for systematic analysis of local atomic structure in combination with 3D computer graphics is described. The method, Common Neighbor Analysis, is a decomposition of the radial distribution function according to the local environment of the pairs of atoms and can provide direct interpretation of various features of the radial distribution function in terms of atomic structure. It can also be used to identify atoms in particular environment, such as FCC, HCP, BCC or icosahedral. We describe an application of this program to a study of crystal nucleation in a molten Cu slab. While the majority of atoms in the resulting crystals are classified as being FCC, stacking faults are observed and can be traced back to the near-critical nuclei.
UR - https://www.scopus.com/pages/publications/0028396865
U2 - 10.1016/0927-0256(94)90109-0
DO - 10.1016/0927-0256(94)90109-0
M3 - Article
SN - 0927-0256
VL - 2
SP - 279
EP - 286
JO - Computational Materials Science
JF - Computational Materials Science
IS - 2
ER -