Username:
vitek

Title:
Prof.

First Name:
Vasek

Last Name:
Vitek

Published Name:
Vaclav Vitek

OpenKIM User ID:
c1e33953-aaba-4843-a770-b4b23bf344b1

Email:
vitek@seas.upenn.edu

Institution:
University of Pennsylvania

Department:
Materials Science and Engineering

Country:
US

Website:


Biography:


Description of Work:
Bond order potentials for transition BCC metals. In the case of Fe the ferromagnetism is included via Stoner's model of itinerant magnetism. 
The potentials are based on tight-binding but in real space and thus no periodic boundary conditions are required. 
Only dd bonds are included explicitly but the effect of s electrons is included via screening of dd bond integrals. 
At present the potentials are numerical and thus the relevant code has to be obtained from the authors. 
The important part is the charge neutrality that represents an approximation to self consistency 
and is adjusted during the calculation.

Materials
V, Nb, Ta, Cr, Mo, W and ferromagnetic Fe

Bibliography
Reviews: 
M. W. Finnis, Prog. Mater. Sci. 52,133 (2007) 
M. Aoki, D. Nguyen-Manh, D. G. Pettifor, and V. Vitek, Prog. Mater. Sci. 52,154 (2007). 
T. Hammerschmidt, R. Drautz and D. G. Pettifor D G, Int. J. Mater. Res. 100 1479 (2009) 

Most recent papers dealing with all transition metals studied: 
Yi-Shen Lin, M. Mrovec and V. Vitek, Modelling and Simulation in Materials Science and Engineering 24, 085001 (2016) 
Yi-Shen Lin, M. Mrovec and V. Vitek, Phys. Rev. B 93, 214107 (2016)


Contributor of the following OpenKIM content:


Developer of the following OpenKIM content:
EAM_Dynamo_AcklandTichyVitek_1987_Ag__MO_212700056563_005
EAM_Dynamo_AcklandTichyVitek_1987_Au__MO_104891429740_005
EAM_Dynamo_AcklandTichyVitek_1987_Cu__MO_179025990738_005
EAM_Dynamo_AcklandTichyVitek_1987_Ni__MO_977363131043_005
EAM_Dynamo_AcklandTichyVitek_1987v2_Ag__MO_055919219575_000
EAM_Dynamo_AcklandTichyVitek_1987v2_Cu__MO_762798677854_000
EAM_Dynamo_AcklandTichyVitek_1987v2_Ni__MO_769632475533_000
EAM_Dynamo_AcklandVitek_1990_Cu__MO_642748370624_000
EAM_Dynamo_Ackland_1987_Au__MO_754413982908_000
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_001


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