TY - JOUR
T1 - Fourth moment approximation to tight binding
T2 - application to bcc transition metals
AU - Xu, Wei
AU - Adams, James B.
N1 - Funding Information:
We would like to gratefully acknowledgeD r. Stephen M. Foiles for sharing his fitting code with us and his helpful commentsf or this work. We would like to thank Professor Anders Carls-son of Washington University for his valuable help. We thank L. Roelofs and T. Felter for sharingt heir resultsw ith us prior to publication. We also thank the National Center for Super-computingA pplication for use of their CRAY-YMP. This work was supportedb y the US De-partmento f Energy, Office of Basic Energy Sci-encest hrought he MaterialsR esearchL aboratory at the University of Illinois under the grant DEA(O)-76ER01198.J .B.A. also thanks Sandia National LaboratoriesL ivermore for a summerv isit under the DOE-BES Visiting ScientistP rogram.
PY - 1994/1/10
Y1 - 1994/1/10
N2 - Using Carlsson's approach of the low-order moments approximation to tight binding, we develop improved potentials for Mo and W, also a potential for V. This model was fit to twelve bulk properties, namely cohesive energy, lattice constant, elastic constants, vacancy properties, bcc - fcc and bcc - A15 structural energy differences and four zone edge phonons. Also, for Mo and W, the functions were required to yield a reconstruction of the (100) surface, although the details of the surface were not fit. The potentials were tested by calculating surface properties. Most importantly, both the W(100) (√2 × √2 )R45° and Mo(100) c(7√2 × √2 )R45° surface reconstructions are observed, which is a good indication of the physical correctness of the angular terms, although for Mo(100) the lowest energy occurred on c(5√2 × √2 )R45° structure.
AB - Using Carlsson's approach of the low-order moments approximation to tight binding, we develop improved potentials for Mo and W, also a potential for V. This model was fit to twelve bulk properties, namely cohesive energy, lattice constant, elastic constants, vacancy properties, bcc - fcc and bcc - A15 structural energy differences and four zone edge phonons. Also, for Mo and W, the functions were required to yield a reconstruction of the (100) surface, although the details of the surface were not fit. The potentials were tested by calculating surface properties. Most importantly, both the W(100) (√2 × √2 )R45° and Mo(100) c(7√2 × √2 )R45° surface reconstructions are observed, which is a good indication of the physical correctness of the angular terms, although for Mo(100) the lowest energy occurred on c(5√2 × √2 )R45° structure.
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U2 - 10.1016/0039-6028(94)91317-X
DO - 10.1016/0039-6028(94)91317-X
M3 - Article
AN - SCOPUS:0028282272
SN - 0039-6028
VL - 301
SP - 371
EP - 385
JO - Surface Science
JF - Surface Science
IS - 1-3
ER -