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)


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Developer of the following OpenKIM content:
Sim_LAMMPS_Table_GrogerVitekDlouhy_2020_CoCrFeMnNi__SM_786004631953_000


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