Published June 1, 1995 | Version v1
Journal article Metadata-only

Molecular-dynamics method for simulating heterogeneous condensed matter at constant pressure

Creators

  • 1. Materials Research Laboratory, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States)
  • 2. Materials Research Laboratory and Department of Materials Science Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (United States)

Description

The Parrinello-Rahman scheme for performing molecular-dynamics simulations at constant pressure and particle number has been modified to treat kinetic processes in heterogeneous states of condensed matter. With this method, rescaling of coordinates and velocities is only required for atoms near the periodic boundaries. Convergence of the internal to external pressure is very fast. A convenient formula is provided for determining the value of boundary mass, which in this method is independent of the size of the computational cell

Additional details

Publishing Information

Journal Title
Physical Review. B, Condensed Matter
Journal Volume
51
Journal Issue
21
Journal Page Range
p. 15559-15562.
ISSN
0163-1829
CODEN
PRBMDO

INIS

Country of Publication
United States
Country of Input or Organization
United States
INIS RN
26065191
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Descriptors DEI
BOUNDARY CONDITIONS; COMPUTERIZED SIMULATION; KINETICS; MANY-BODY PROBLEM; NUMERICAL SOLUTION
Descriptors DEC
SIMULATION