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

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

Research output: Contribution to journalArticle

4 Citations (Scopus)

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 languageEnglish (US)
Article number164109
JournalJournal of Chemical Physics
Volume123
Issue number16
DOIs
StatePublished - Nov 7 2005

Fingerprint

Free energy
mesh
free energy
Thermodynamics
Crystals
Temperature
thermodynamics
crystals
temperature

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Coarse-grained free-energy-functional treatment of quasistatic multiscale processes in heterogeneous materials. / Zhou, H.; Feng, R.; Diestler, D. J.; Zeng, X. C.

In: Journal of Chemical Physics, Vol. 123, No. 16, 164109, 07.11.2005.

Research output: Contribution to journalArticle

@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.}",
year = "2005",
month = "11",
day = "7",
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.

PY - 2005/11/7

Y1 - 2005/11/7

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

VL - 123

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 16

M1 - 164109

ER -