{"bio" ""
 "city" "Philadelphia"
 "country" "US"
 "department" "Materials Science and Engineering"
 "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. \r\nThe potentials are based on tight-binding but in real space and thus no periodic boundary conditions are required. \r\nOnly dd bonds are included explicitly but the effect of s electrons is included via screening of dd bond integrals. \r\nAt present the potentials are numerical and thus the relevant code has to be obtained from the authors. \r\nThe important part is the charge neutrality that represents an approximation to self consistency \r\nand is adjusted during the calculation.\r\n\r\nMaterials\r\nV, Nb, Ta, Cr, Mo, W and ferromagnetic Fe\r\n\r\nBibliography\r\nReviews: \r\nM. W. Finnis, Prog. Mater. Sci. 52,133 (2007) \r\nM. Aoki, D. Nguyen-Manh, D. G. Pettifor, and V. Vitek, Prog. Mater. Sci. 52,154 (2007). \r\nT. Hammerschmidt, R. Drautz and D. G. Pettifor D G, Int. J. Mater. Res. 100 1479 (2009) \r\n\r\nMost recent papers dealing with all transition metals studied: \r\nYi-Shen Lin, M. Mrovec and V. Vitek, Modelling and Simulation in Materials Science and Engineering 24, 085001 (2016) \r\nYi-Shen Lin, M. Mrovec and V. Vitek, Phys. Rev. B 93, 214107 (2016)"
 "email" "vitek@seas.upenn.edu"
 "first-name" "Vasek"
 "institution" "University of Pennsylvania"
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