Username:
albe

Title:
Prof. Dr.

First Name:
Karsten

Last Name:
Albe

Published Name:
Karsten Albe

OpenKIM User ID:
0cae35a3-0f1a-4fe4-9cd4-7e75b932d014



Institution:
Fachgebiet Materialmodellierung

Department:
Fachbereich Material- und Geowissenschaften

Country:
DE

Website:
http://www.mm.mw.tu-darmstadt.de

Biography:


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) 


Contributor of the following OpenKIM content:


Developer of the following OpenKIM content:
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Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001
Sim_LAMMPS_Polymorphic_NordAlbeErhart_2003_GaN__SM_333071728528_000
Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_003
Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_004
Tersoff_LAMMPS_AlbeNordlundNord_2002_GaAs__MO_799020228312_003
Tersoff_LAMMPS_AlbeNordlundNord_2002_GaAs__MO_799020228312_004
Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_003
Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_004
Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005
Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_003
Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_004
Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_003
Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_004
Tersoff_LAMMPS_NordAlbeErhart_2003_GaN__MO_612061685362_003
Tersoff_LAMMPS_NordAlbeErhart_2003_GaN__MO_612061685362_004
Tersoff_LAMMPS__MD_077075034781_004
Tersoff_LAMMPS__MD_077075034781_005


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