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Coupled quantum mechanics/molecular mechanics modeling of metallic materials: Theory and applications

Published online by Cambridge University Press:  30 January 2018

Xu Zhang  and
Gang Lu
Xu Zhang
Affiliation:
Department of Physics and Astronomy, California State University Northridge, Northridge, California 91330-8268, USA
Gang Lu*
Affiliation:
Department of Physics and Astronomy, California State University Northridge, Northridge, California 91330-8268, USA
*
a)Address all correspondence to this author. e-mail: ganglu@csun.edu
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Abstract

We review two recent advances in coupled quantum mechanics/molecular mechanics (QM/MM) modeling for metallic materials. The QM/MM methods are formulated based on quantum mechanical charge density embedding. In the first method, QM/MM coupling is accomplished by an embedding potential evaluated via orbital-free density functional theory. The charge density embedding in the second QM/MM method is achieved through constrained density functional theory. The extension of QM/MM coupling to the quasicontinuum method is illustrated, offering a route toward quantum mechanical simulations of materials at micron scales and beyond. The theoretical formulations of the QM/MM methods are discussed in detail. We also provide some examples where the QM/MM methods have been applied to understand fundamental physics in a wide range of material problems, ranging from void formation, pipe diffusion along dislocation core, nanoindentation of thin films, hydrogen-assisted cracking, magnetism-induced plasticity to stress-controlled catalysis in metals. An outlook to future development of QM/MM methods for metals is envisioned.

Keywords

metalelectronic structuredefects
Type
REVIEW
Information
Journal of Materials Research , Volume 33 , Issue 7: Focus Issue: Advanced Atomistic Algorithms in Materials Science , 13 April 2018 , pp. 796 - 812
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Copyright
Copyright © Materials Research Society 2018 

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Footnotes

Contributing Editor: Steven D. Kenny

This section of Journal of Materials Research is reserved for papers that are reviews of literature in a given area.

References

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