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共价晶体硬度计算的经验电子理论模型
  • ISSN号：0023-074X
  • 期刊名称：《科学通报》
  • 时间：0
  • 分类：TG111.1[金属学及工艺—物理冶金;金属学及工艺—金属学]
  • 作者机构：[1]哈尔滨工业大学航天学院复合材料与结构研究所,哈尔滨150001
  • 相关基金：国家杰出青年科学基金（10725207）和国家自然科学基金创新研究群体科学基金（10821201）资助项目
作者： 罗晓光[1], 李金平[1], 胡平[1], 董善亮[1]
关键词： 经验电子理论(EET), 价电子结构(VES), 硬度, 化学键, 共价晶体
中文摘要：

共价电子分布对无机共价晶体的本征硬度具有决定性的作用.以鲍林的共价键距公式及经验电子理论为基础,构建了计算共价晶体硬度的新模型.比较实验值及其他理论计算结果表明,该模型可以有效地预测无机共价晶体的硬度.经极化修正后的共价键能可以作为联系晶体电子结构和宏观硬度的一个内在标度.对键能的简单数学处理就可将该模型拓展到多组元/多键络体系.研究还发现共价键的空间分布对无机晶体的硬度具有较大影响.

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Hardness estimation for covalent crystals using Empirical Electron Theory
共价晶体硬度计算的经验电子理论模型.
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Effect of Various Additives on the Oxidation Behavior of ZrB2-Based Ultra-High-Temperature Ceramics
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期刊信息
  • 《科学通报》
  • 北大核心期刊（2011版）
  • 主管单位:中国科学院
  • 主办单位:中国科学院
  • 主编：周光召
  • 地址：北京东黄城根北街16号
  • 邮编：100717
  • 邮箱：csb@scichina.org
  • 电话：010-64036120 64012686
  • 国际标准刊号：ISSN：0023-074X
  • 国内统一刊号：ISSN：11-1784/N
  • 邮发代号:80-213
  • 获奖情况:
  • 首届国家期刊奖,中国期刊方阵“双高”期刊,第三届中国出版政府奖
  • 国内外数据库收录:
  • 美国化学文摘（网络版）,美国数学评论（网络版）,美国工程索引,日本日本科学技术振兴机构数据库,中国中国科技核心期刊,中国北大核心期刊（2004版）,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）,中国北大核心期刊（2000版）
  • 被引量:81792