atom

micro

macro

A

B

C
BOP

BOP: Bond-order potential
Definition:Bond-order potential
Explanation:A class of empirical (analytical) atomic potentials used in molecular dynamics (→MD) and molecular statics simulations. Examples of such potentials include Tersoff, Brenner, Finnis-Sinclair, and the second-moment tight-binding potentials. They have the advantage over conventional molecular mechanics force fields in that they can describe several different bonding states of an atom with the same parameters, ,and thus, may be able to describe chemical reactions correctly to some extent.
Picture /
Figure /
Diagram:

Left: Bain-path energy for Fe with several interatomic potentials [1]. Right: Stacking fault energy (SFE) for fcc Fe based on the analytical BOP from [1] compared with that of Cu and Al based on the embedded atom model (EAM) potential from [2, 3].
SFB-Link:Used in MD modeling of dislocation and deformation processes in iron and iron alloys.
References:[1] Müller, M., Erhart, P., Albe, K.: Journal of Physics: Condensed Matter, 19 (2007), 326220.
[2] Mishin, Y., Mehl, M., Papaconstantopoulos, D., Voter, A., & Kress, J.: Physical Review B, 63 (2001), 1.
[3] Mishin, Y., Farkas, D., Mehl, M., & Papaconstantopoulos, D.: Physical Review B, 59 (1999), 3393.