OpenKIM Username: albe
OpenKIM User ID: 0cae35a3-0f1a-4fe4-9cd4-7e75b932d014
Description of Work —
Our focus is on Tersoff-Brenner-type analytical bond-order potentials, including a variant with charge transfer.
Materials
Si
C
Si-C
W
W-C
Ga
B
N
As
Ga-As
Ga-N
B-N
Zn
Zn-O
Pt
Pt-C
Fe
Fe-Pt
Bibliography
Albe, Karsten and Nord, J and Nordlund, K :
Dynamic charge-transfer bond-order potential for gallium nitride.
Philos. Mag., 89 (34-36) pp. 3477-3497. (2009)
[Online-Edition: http://www.tandfonline.com/doi/abs/10.1080/14786430903313708]
Mueller, Michael and Erhart, Paul and Albe, Karsten :
Thermodynamics of L1(0) ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential.
Phys. Rev. B, 76 (15) (2007)
[Online-Edition: http://prb.aps.org/abstract/PRB/v76/i15/e155412]
Mueller, Michael and Erhart, Paul and Albe, Karsten :
Analytic bond-order potential for bcc and fcc iron - comparison with established embedded-atom method potentials.
J. Phys.: Condens. Mater., 19 (32) 326220 (2007)
[Online-Edition: http://iopscience.iop.org/0953-8984/19/32/326220/]
Albe, Karsten and Erhart, P. and Müller, M. :
Analytic Interatomic Potentials for Atomic-Scale Simulations of Metals and Metal Compounds: A Brief Overview.
In: integral Materials Modeling: Towards Physics-Based Through-Process Models (16) pp. 197-206.
[Online-Edition: http://dx.doi.org/10.1002/9783527610983.ch16]
Erhart, Paul and Juslin, Niklas and Goy, Oliver and Nordlund, Kai and Müller, Ralf and Albe, Karsten :
Analytic bond-order potential for atomistic simulations of zinc oxide.
Journal of Physics: Condensed Matter, 18 (29) pp. 6585-6605 (2006)
[Online-Edition: http://dx.doi.org/10.1088/0953-8984/18/29/003]
Juslin, N and Erhart, P and Traskelin, P and Nord, J and Henriksson, K O E. and Nordlund, K and Salonen, E and Albe, K :
Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system.
J. Appl. Phys., 98 (12) pp. 123520 (2005)
[Online-Edition: http://jap.aip.org/resource/1/japiau/v98/i12/p123520_s1]
Erhart, P and Albe, K :
Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide.
In: Phys. Rev. B, 71 (3) 035211 (2009)
[Online-Edition: http://prb.aps.org/abstract/PRB/v71/i3/e035211]
Nord, J and Albe, K and Erhart, P and Nordlund, K :
Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride.
J. Phys.: Condens. Matter., 15 (32) pp. 5649-5662 (2003)
[Online-Edition: http://iopscience.iop.org/0953-8984/15/32/324/]
Albe, K and Nordlund, K and Nord, J and Kuronen, A :
Modeling of compound semiconductors: Analytical bond-order potential for Ga, As, and GaAs.
Phys. Rev. B, 66 (3) 035205, (2002)
[Online-Edition: http://prb.aps.org/abstract/PRB/v66/i3/e035205]
Albe, K and Nordlund, K and Averback, R S. :
Modeling the metal-semiconductor interaction: Analytical bond-order potential for platinum-carbon.
Phys. Rev. B, 65 (19) 195124 (2002)
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