Interatomic potential

Typical shape of an interatomic pair potential.

Interatomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space.[1][2][3][4] Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties. Examples of quantitative properties and qualitative phenomena that are explored with interatomic potentials include lattice parameters, surface energies, interfacial energies, adsorption, cohesion, thermal expansion, and elastic and plastic material behavior, as well as chemical reactions.[5][6][7][8][9][10][11]

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  3. ^ R. Lesar. Introduction to Computational Materials Science. Cambridge University Press, 2013.
  4. ^ Brenner, D.W. (2000). "The Art and Science of an Analytic Potential". Physica Status Solidi B. 217 (1): 23–40. Bibcode:2000PSSBR.217...23B. doi:10.1002/(SICI)1521-3951(200001)217:1<23::AID-PSSB23>3.0.CO;2-N. ISSN 0370-1972.
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  8. ^ Tersoff J (April 1988). "New empirical approach for the structure and energy of covalent systems". Physical Review B. 37 (12): 6991–7000. Bibcode:1988PhRvB..37.6991T. doi:10.1103/physrevb.37.6991. PMID 9943969.
  9. ^ FINNIS, M (2007). "Bond-order potentials through the ages". Progress in Materials Science. 52 (2–3): 133–153. doi:10.1016/j.pmatsci.2006.10.003. ISSN 0079-6425.
  10. ^ Sinnott, Susan B.; Brenner, Donald W. (2012). "Three decades of many-body potentials in materials research". MRS Bulletin. 37 (5): 469–473. Bibcode:2012MRSBu..37..469S. doi:10.1557/mrs.2012.88. ISSN 0883-7694.
  11. ^ Fischer, Johann; Wendland, Martin (October 2023). "On the history of key empirical intermolecular potentials". Fluid Phase Equilibria. 573: 113876. Bibcode:2023FlPEq.57313876F. doi:10.1016/j.fluid.2023.113876.