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In the bond-parametric space (Z_1, Z_2, R_1/R_2, Σφ, Δφ), experimental data of erystaltype of 2005 intermetallic compounds and the experimental thermodynamic functions ofliquid alloys are processed. Some empirical rules are obtained, and the physical meaning ofthese rules is discussed. 相似文献
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COMPUTERIZED SIMULATION OF MOLTEN LiFKCl SOLUTION BY MONTE CARLO METHOD——RADIAL DISTRIBUTION FUNCTION AND THERMODYNAMIC PROPERTIES 总被引:1,自引:0,他引:1
The structure of molten LiF-KCl solution has been simulated by Monte Carlo method.The partial radial distribution function of ions,the molar volume,enthalpy and the heat of mixing of LiF-KCl melt have been calculated. Some results of calculation agree with experimental data.The results of calculation indicate that the average distance between Li~+ and F~- ions decreases significantly after the mixing of molten LiF with KCl, and the free volume distribution of the LiF-KCl melt is far from uniform. 相似文献
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本文从赝势或Slater原子轨函抽提化学键参数集,张成多维键参数空间,用计算机模式识别方法,对金属间化合物、复氧化物、离子熔体等物系,按结构和性质进行聚类分析,总结出若干规律性。并据此编写了对未知物系的结构和性质进行计算机预报的程序,若干预报结果与实验结果是相符合的。 相似文献
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近年来,我们建立了一套模式识别软件系统,并用于有关材料学、催化剂筛选、石油的地球化学勘探等方面的化学信息处理,取得了显著效果.本文介绍我们采用的模式识别方法. 相似文献
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