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Multiscale modeling of materials based on force and charge density fidelity
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10.1063/1.2802545
/content/aip/journal/jcp/127/22/10.1063/1.2802545
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/22/10.1063/1.2802545
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Structure of the nanorod (left), and quantum stress-strain curve showing bulk solid properties (right).

Image of FIG. 2.
FIG. 2.

(Color online) Si–O pairwise interactions for the three potentials.

Image of FIG. 3.
FIG. 3.

(Color online) Stress-strain curves for the new potentials and for the corresponding quantum mechanics.

Image of FIG. 4.
FIG. 4.

(Color online) Training of pseudoatom on pyrosilicic acid.

Image of FIG. 5.
FIG. 5.

(Color online) Embedding scheme: approximating the CM region by pseudoatoms and dipoles.

Image of FIG. 6.
FIG. 6.

(Color online) Forces on Si nuclei for various cases studied.

Image of FIG. 7.
FIG. 7.

(Color online) Charge density contours: (a) top left—actual rod, (b) top right—with pseudoatoms, and (c) bottom—with link atoms.

Image of FIG. 8.
FIG. 8.

(Color online) Stress-strain curve for the TH (quantum), new potential (classical), and composite rods.

Image of FIG. 9.
FIG. 9.

(Color online) The notched nanorod and corresponding stress-strain curve.

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/content/aip/journal/jcp/127/22/10.1063/1.2802545
2007-12-12
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Multiscale modeling of materials based on force and charge density fidelity
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/22/10.1063/1.2802545
10.1063/1.2802545
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