Coarse-grained free-energy-functional treatment of quasistatic multiscale processes in heterogeneous materials

H. Zhou; R. Feng; D. J. Diestler; X. C. Zeng

doi:10.1063/1.2064607

Coarse-grained free-energy-functional treatment of quasistatic multiscale processes in heterogeneous materials

H. Zhou, R. Feng, D. J. Diestler, X. C. Zeng

Chemistry

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

A new treatment of quasistatic (reversible) multiscale processes in heterogeneous materials at nonzero temperature is presented. The system is coarse grained by means of a finite-element mesh. The coarse-grained free-energy functional (of the positions of the nodes of the mesh) appropriate to the thermodynamic-state variables controlled in the relevant process is minimized. Tests of the new procedure on a Lennard-Jonesium crystal yield thermomechanical properties in good agreement with the "exact" atomistic results.

Original language	English (US)
Article number	164109
Journal	Journal of Chemical Physics
Volume	123
Issue number	16
DOIs	https://doi.org/10.1063/1.2064607
State	Published - 2005

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Access to Document

10.1063/1.2064607

Cite this

@article{72905734aa92400b89657a4a1c7fd211,

title = "Coarse-grained free-energy-functional treatment of quasistatic multiscale processes in heterogeneous materials",

abstract = "A new treatment of quasistatic (reversible) multiscale processes in heterogeneous materials at nonzero temperature is presented. The system is coarse grained by means of a finite-element mesh. The coarse-grained free-energy functional (of the positions of the nodes of the mesh) appropriate to the thermodynamic-state variables controlled in the relevant process is minimized. Tests of the new procedure on a Lennard-Jonesium crystal yield thermomechanical properties in good agreement with the {"}exact{"} atomistic results.",

author = "H. Zhou and R. Feng and Diestler, {D. J.} and Zeng, {X. C.}",

note = "Funding Information: This research was supported by the National Science Foundation (Grant Nos. DMII/NIRT-0210850 and CHE/ITR-0427746), the U.S. DOE (DE-FG02-04ER46164), the U.S. Army Research Office (Grant No. DAAD19-00-1-0161), the Nebraska Research Initiative, and the Research Computing Facility at the University of Nebraska-Lincoln.",

year = "2005",

doi = "10.1063/1.2064607",

language = "English (US)",

volume = "123",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics Publising LLC",

number = "16",

}

TY - JOUR

T1 - Coarse-grained free-energy-functional treatment of quasistatic multiscale processes in heterogeneous materials

AU - Zhou, H.

AU - Feng, R.

AU - Diestler, D. J.

AU - Zeng, X. C.

N1 - Funding Information: This research was supported by the National Science Foundation (Grant Nos. DMII/NIRT-0210850 and CHE/ITR-0427746), the U.S. DOE (DE-FG02-04ER46164), the U.S. Army Research Office (Grant No. DAAD19-00-1-0161), the Nebraska Research Initiative, and the Research Computing Facility at the University of Nebraska-Lincoln.

PY - 2005

Y1 - 2005

N2 - A new treatment of quasistatic (reversible) multiscale processes in heterogeneous materials at nonzero temperature is presented. The system is coarse grained by means of a finite-element mesh. The coarse-grained free-energy functional (of the positions of the nodes of the mesh) appropriate to the thermodynamic-state variables controlled in the relevant process is minimized. Tests of the new procedure on a Lennard-Jonesium crystal yield thermomechanical properties in good agreement with the "exact" atomistic results.

AB - A new treatment of quasistatic (reversible) multiscale processes in heterogeneous materials at nonzero temperature is presented. The system is coarse grained by means of a finite-element mesh. The coarse-grained free-energy functional (of the positions of the nodes of the mesh) appropriate to the thermodynamic-state variables controlled in the relevant process is minimized. Tests of the new procedure on a Lennard-Jonesium crystal yield thermomechanical properties in good agreement with the "exact" atomistic results.

UR - http://www.scopus.com/inward/record.url?scp=27344453878&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=27344453878&partnerID=8YFLogxK

U2 - 10.1063/1.2064607

DO - 10.1063/1.2064607

M3 - Article

C2 - 16268683

AN - SCOPUS:27344453878

SN - 0021-9606

VL - 123

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 16

M1 - 164109

ER -

Coarse-grained free-energy-functional treatment of quasistatic multiscale processes in heterogeneous materials

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this