A COMPUTATIONAL STUDY OF OXYGEN ORDERING IN YBA2CU3OZ AND ITS RELATION TO SUPERCONDUCTIVITY

被引：9

作者：

CEDER, G

机构：

[1] Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge MA 02139

来源：

MOLECULAR SIMULATION | 1994年 / 12卷 / 02期

关键词：

D O I：

10.1080/08927029408022530

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：

An ab initio model to study oxygen ordering in the high temperature superconductor YBa2Cu3Oz is presented. The phase diagram computed with this model contains several ordered structures and is in excellent agreement with the known experimental information. At high temperature, an orthorhombic structure transforms by a second order reaction into a tetragonal structure. At low temperature, a branching algorithm generates an infinity of ordered structures all consisting of long O-Cu-O chains. By looking at the kinetic evolution of quenched samples in a Monte Carlo simulation it was possible to clarify how annealing of the material can influence its superconducting transition temperature.

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页码：141 / 153

页数：13

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