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10 - The Nexus between ASAT and Density Functional Theory

from Implications Section

Published online by Cambridge University Press:  03 March 2022

Thomas F. Kelly ,
Brian P. Gorman  and
Simon P. Ringer
Thomas F. Kelly
Affiliation:
Steam Instruments, Inc.
Brian P. Gorman
Affiliation:
Colorado School of Mines
Simon P. Ringer
Affiliation:
University of Sydney
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Summary

A burgeoning number of research studies are emerging where scientific questions are being successfully addressed because of the combination of information revealed from atom probe microscopy and density functional theory (DFT). Situations where high-quality experimental data alone would not wholly answer the question at hand and, equally, situations where atomistic simulations would have no obvious starting place were it not for the atom probe. Atomic-scale analytical tomography holds great potential to expand the realm of mediation between experimentation and computer simulation of materials properties. Any model framework is applicable, but we have delved into detail for the case of DFT because it is a self-consistent theory that has arguably the most immediate and exciting intersection with ASAT data.

Keywords

Kohn–Sham equationHonenberg–Kohn theoremsquantum Monte Carlolocal density approximationintegrated computational materials engineeringdensity functional theory
Type
Chapter
Information
Atomic-Scale Analytical Tomography
Concepts and Implications
 , pp. 201 - 221
Publisher: Cambridge University Press
Print publication year: 2022

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