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Title: Ultrafast bond softening in bismuth : mapping a solids interatomic potential with x-rays.

Abstract

No abstract prepared.

Authors:
; ; ; ; ; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC); FOR; National Science Foundation (NSF)
OSTI Identifier:
934896
Report Number(s):
ANL/MSD/JA-56832
Journal ID: ISSN 0193-4511; SCEHDK; TRN: US200814%%560
DOE Contract Number:
DE-AC02-06CH11357
Resource Type:
Journal Article
Resource Relation:
Journal Name: Science; Journal Volume: 315; Journal Issue: Feb. 2007
Country of Publication:
United States
Language:
ENGLISH
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BISMUTH; CHEMICAL BONDS; MAPPING; X RADIATION; INTERATOMIC FORCES

Citation Formats

Fritz, D. M., Reis, D. A., Adams, B., Akre, R. A., Arthur, J., Univ. of Michigan, SLAC, and SSRL. Ultrafast bond softening in bismuth : mapping a solids interatomic potential with x-rays.. United States: N. p., 2007. Web. doi:10.1126/science.1135009.
Fritz, D. M., Reis, D. A., Adams, B., Akre, R. A., Arthur, J., Univ. of Michigan, SLAC, & SSRL. Ultrafast bond softening in bismuth : mapping a solids interatomic potential with x-rays.. United States. doi:10.1126/science.1135009.
Fritz, D. M., Reis, D. A., Adams, B., Akre, R. A., Arthur, J., Univ. of Michigan, SLAC, and SSRL. Thu . "Ultrafast bond softening in bismuth : mapping a solids interatomic potential with x-rays.". United States. doi:10.1126/science.1135009.
@article{osti_934896,
title = {Ultrafast bond softening in bismuth : mapping a solids interatomic potential with x-rays.},
author = {Fritz, D. M. and Reis, D. A. and Adams, B. and Akre, R. A. and Arthur, J. and Univ. of Michigan and SLAC and SSRL},
abstractNote = {No abstract prepared.},
doi = {10.1126/science.1135009},
journal = {Science},
number = Feb. 2007,
volume = 315,
place = {United States},
year = {Thu Feb 01 00:00:00 EST 2007},
month = {Thu Feb 01 00:00:00 EST 2007}
}
  • No abstract prepared.
  • It is known that M{sub 23}C{sub 6}(M = Cr/Fe) behavior in heat-resistant ferritic steels affects the strength of the material at high temperature. The ability to garner direct information regarding the atomic motion using classical molecular dynamics simulations is useful for investigating the M{sub 23}C{sub 6} behavior in heat-resistant ferritic steels. For such classical molecular dynamics calculations, a suitable interatomic potential is needed. To satisfy this requirement, an empirical bond-order-type interatomic potential for Fe-Cr-C systems was developed because the three main elements to simulate the M{sub 23}C{sub 6} behavior in heat-resistant ferritic steels are Fe, Cr, and C. The angular-dependent term, whichmore » applies only in non-metallic systems, was determined based on the similarity between a Finnis-Sinclair-type embedded-atom-method interatomic potential and a Tersoff-type bond-order potential. The potential parameters were determined such that the material properties of Fe-Cr-C systems were reproduced. These properties include the energy and lattice constants of 89 crystal structures; the elastic constants of four realistic precipitates; the bulk moduli of B1, B2, and B3 crystals; the surface energies of B1 and B2 crystals; and the defect-formation energies and atomic configurations of 66 Fe-Cr-C complexes. Most of these material properties were found to be reproduced by our proposed empirical bond-order potentials. The formation energies and lattice constants of randomly mixed Fe-Cr alloys calculated using the interatomic potentials were comparable to those obtained through experiments and first-principles calculations. Furthermore, the energies and structures of interfaces between Cr carbide and α-Fe as predicted through first-principles calculations were well reproduced using these interatomic potentials.« less
  • Here, the femtosecond excited-state dynamics following resonant photoexcitation enable the selective deformation of N-H and N-C chemical bonds in 2-thiopyridone in aqueous solution with optical or X-ray pulses. In combination with multiconfigurational quantum-chemical calculations, the orbital-specific electronic structure and its ultrafast dynamics accessed with resonant inelastic X-ray scattering at the N 1s level using synchrotron radiation and the soft X-ray free-electron laser LCLS provide direct evidence for this controlled photoinduced molecular deformation and its ultrashort timescale.
    Cited by 1
  • Cited by 1