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Mg-Gd二元合金中β′-Mg_7Gd沉淀相的第一性原理计算研究 被引量：1

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摘要 亚稳β′相是Mg-Gd系合金中最有效的沉淀强化相.采用基于密度泛函理论的第一性原理计算研究了Mg-Gd二元合金中β′-Mg7Gd沉淀相的晶格常数、弹性性质以及电子结构.计算结果表明,β′-Mg7Gd与α-Mg基体的晶格错配能够合理解释实验观察到的β′相的形貌.采用弹性常数分析了该相的力学性能及其成键特性.结果表明,β′-Mg7Gd为硬质脆性相.电子结构表明β′-Mg7Gd相中存在强烈的共价键,同时解释了其力学性能.本文的理论计算结果同实验观察的结果吻合.
作者 高磊 周健 孙志梅 陈荣石 韩恩厚
机构地区 厦门大学材料学院 中国科学院金属研究所金属腐蚀与防护国家重点实验室
出处 《科学通报》 EI CAS CSCD 北大核心 2010年第30期2966-2971,共6页 Chinese Science Bulletin
基金 国家重点基础研究发展计划(2007CB613704) 国家自然科学基金(50874100)资助项目
关键词 沉淀相 电子结构 弹性常数 第一性原理计算
分类号 TG131 [一般工业技术—材料科学与工程]
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参考文献33

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共引文献1

同被引文献28

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科学通报
2010年 第30期

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