GLASS-TRANSITION TEMPERATURES STUDIED BY MD SIMULATION OF SOME ALKALI METASILICATES

被引:13
作者
HABASAKI, J [1 ]
OKADA, I [1 ]
HIWATARI, Y [1 ]
机构
[1] KANAZAWA UNIV, KANAZAWA, ISHIKAWA 920, JAPAN
关键词
MD SIMULATION; ALKALI METASILICATES; GLASS TRANSITION TEMPERATURE; DIFFUSION COEFFICIENTS;
D O I
10.1080/08927029308022495
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Molecular dynamics simulation of some alkali metasilicates (M2SiO3, M = Li, Na, K) was performed to compare glass transition temperatures, T(g), defined in various ways. The potential parameters derived from ab initio MO calculations were used and found to reproduce the inflection of V-T relation on cooling the system. The T(g) defined by the inflection point corresponds well to that defined by geometrical changes of coordination polyhedra found in previous work. The self-diffusion coefficients of the alkali ions in higher temperature regions were shown to be related to the amount of free volume in these systems.
引用
收藏
页码:19 / 26
页数:8
相关论文
共 11 条
[1]   LIQUID-GLASS TRANSITION, A FREE-VOLUME APPROACH [J].
COHEN, MH ;
GREST, GS .
PHYSICAL REVIEW B, 1979, 20 (03) :1077-1098
[2]   CORRECTED ENSKOG THEORY AND TRANSPORT-COEFFICIENTS OF LIQUIDS [J].
DYMOND, JH .
JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (03) :969-973
[3]   A MOLECULAR-DYNAMICS STUDY FOR LITHIUM METASILICATE - LIQUID AND QUENCHED SUPERCOOLED STATES [J].
HABASAKI, J ;
OKADA, I ;
HIWATARI, Y .
MOLECULAR SIMULATION, 1992, 9 (01) :49-63
[4]   MOLECULAR-DYNAMICS STUDY OF LI2SIO3 IN THE LIQUID AND GLASSY STATES [J].
HABASAKI, J ;
OKADA, I .
MOLECULAR SIMULATION, 1992, 8 (3-5) :179-195
[5]   MOLECULAR-DYNAMICS STUDY OF GLASS-FORMATION IN THE LI2SIO3 SYSTEM [J].
HABASAKI, J .
MOLECULAR PHYSICS, 1990, 70 (03) :513-528
[6]  
HABASAKI J, IN PRESS MOL SIM
[7]  
Schmid BC, 1934, BUR STAND J RES, V12, P421
[8]  
Tatsumisago M., 1985, Yogyo-Kyokai-Shi, V93, P581, DOI 10.2109/jcersj1950.93.1081_581
[9]  
VANLOEF JJ, 1976, Z NATURFORSCH A, V31, P967
[10]   EMPIRICAL CRITERION FOR GLASS-TRANSITION REGION BASED ON MONTE-CARLO SIMULATIONS [J].
WENDT, HR ;
ABRAHAM, FF .
PHYSICAL REVIEW LETTERS, 1978, 41 (18) :1244-1246