Systematic generation of random networks |
| |
Authors: | MG Duffy DS Boudreaux DE Polk |
| |
Institution: | Materials Research Center, Allied Chemical Corporation, Morristown, N.J. 07960, USA |
| |
Abstract: | This paper reports the computer generation of atomic models for amorphous tetrahedrally coordinated materials. Several approaches are used and their results are intercompared in terms of careful statistical studies on each structure. The best approach is capable of automatically building large models with no included voids or dangling bonds. The strain energies are minimized for each structure implying that they represent metastable equilibrium arrangements; the radial distribution functions are in excellent agreement with experimental data. The programs developed are capable of building models which vary systematically as measured by several parameters including the ratio of five to six membered rings and the average distortion of the tetrahedra formed by near neighbors. |
| |
Keywords: | |
本文献已被 ScienceDirect 等数据库收录! |