MOLECULAR-DYNAMICS STUDIES OF 3D QUASI-CRYSTALS

被引:4
作者
ROTH, J
STADLER, J
SCHILLING, R
TREBIN, HR
机构
[1] UNIV MAINZ,INST PHYS,W-6500 MAINZ,GERMANY
[2] UNIV STUTTGART,INST THEORET & ANGEW PHYS,W-7000 STUTTGART 80,GERMANY
关键词
D O I
10.1016/0022-3093(93)90410-Y
中图分类号
TQ174 [陶瓷工业]; TB3 [工程材料学];
学科分类号
0805 ; 080502 ;
摘要
The thermodynamic behaviour of monatomic and diatomic models of three-dimensional icosahedral quasicrystals has been studied in NVT and NPT ensembles using molecular dynamics simulations with atoms interacting via Lennard-Jones potentials. We also report on a microcanonical MD simulation of decagonal Al65Cu20Co15 quasicrystals where an experimentally determined binary model has been used. To obtain stability in this latter case it is necessary to endow the atoms with effective pair potentials. No transitions to crystalline or amorphous phases were found for diatomic models. Monatomic models, however. display a certain stability only in the low-temperature region. In the range between 1/10 of the melting temperature T(M) and T(M) itself and in the high-pressure range they decay to the fcc ground state of an LJ potential.
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页码:536 / 540
页数:5
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