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材料导报  2019, Vol. 33 Issue (Z2): 356-359    
  金属与金属基复合材料 |
第一性原理计算Fe含量对高熵合金AlFexTiCrZnCu力学性能的影响
王兰馨1, 姚山2, 温斌3
1 运城学院机电工程系,运城 044000;
2 大连理工大学材料科学与工程学院,大连 116024;
3 燕山大学亚稳材料国家重点实验室,秦皇岛 066004
First-principle Studies of AlFexTiCrZnCu High Entropy Alloys with the DifferentMole Fractions of Fe
WANG Lanxin1, YAO Shan2, WEN Bin3
1 Mechanical and Electrical Engineering Department, Yuncheng University, Yuncheng 044000;
2 School of Materials Science and Engineering, Dalian University of Technology, Dalian 116024;
3 State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004
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摘要 本工作采用第一性原理密度泛函理论,结合平面波赝势和广义梯度近似(GGA),用虚拟晶体近似(VCA)方法建立了晶体结构模型,计算了高熵合金AlFexTiCrZnCu的结构性能、弹性性能及生成热。计算结果表明,随着Fe摩尔分数的增加,高熵合金AlFexTiCrZnCu的晶格常数减小,基态总能量和生成热减小,密度增大,体系的稳定性和热力学稳定性有所增强,但是Fe元素的含量并不影响高熵合金的力学稳定性及脆性。
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王兰馨
姚山
温斌
关键词:  高熵合金  密度泛函理论  弹性  生成热    
Abstract: The structural properties, elastic properties, the total energy, and the heat of formations for the high entropy alloys (HEAs) AlFexTiCrZnCu were studied by density functional theory and plane-wave pseudopotential technique with generalized gradient approximation (GGA). The crystal structure was built with the virtual crystal approximaiton (VCA). The calculated results indicate that the lattice parameter decreases but the mass density increases with the increasing mole fraction of Fe for the HEA AlFexTiCrZnCu. The total energy and the heat of formation decrease with the increasing mole fraction of Fe, so the system stability and thermodynamic stability for HEA AlFexTiCrZnCu have been enhanced. The mechanical stability or brittleness of the HEA AlFexTiCrZnCu is nothing to do with the mole fraction of Fe.
Key words:  high entropy alloy    density functional theory    elastic properties    heat of formation
               出版日期:  2019-11-25      发布日期:  2019-11-25
ZTFLH:  TB39  
基金资助: 优秀博士来晋专项(QZX-2018002)
通讯作者:  190726337@qq.com   
作者简介:  王兰馨,运城学院讲师,博士学位,毕业于大连理工大学材料加工工程专业。在国内外学术期刊上发表论文10余篇,主要研究方向为金属材料性能的第一性原理计算。
引用本文:    
王兰馨, 姚山, 温斌. 第一性原理计算Fe含量对高熵合金AlFexTiCrZnCu力学性能的影响[J]. 材料导报, 2019, 33(Z2): 356-359.
WANG Lanxin, YAO Shan, WEN Bin. First-principle Studies of AlFexTiCrZnCu High Entropy Alloys with the DifferentMole Fractions of Fe. Materials Reports, 2019, 33(Z2): 356-359.
链接本文:  
http://www.mater-rep.com/CN/  或          http://www.mater-rep.com/CN/Y2019/V33/IZ2/356
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