高强铝合金中间相Al_2 Cu,Al_2 CuMg和MgZn_2性能的第一性原理计算
First-principle Calculations of Mechanical Properties of Al_2 Cu, Al_2 CuMg and MgZn_2 Intermetallics in High Strength Aluminum Alloys
查看参考文献32篇
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文摘
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采用第一性原理平面波赝势方法,计算Al-Zn-Mg-Cu系高强铝合金主要中间相Al_2Cu,Al_2CuMg和MgZn_2的结合能、形成焓、弹性常数及态密度。计算结果表明: 3相结合能按MgZn_2 > Al_2CuMg > Al_2Cu顺序递减;形成焓按MgZn_2 > Al_2Cu > Al_2CuMg顺序递减; Al_2Cu具有很高的弹性模量,同时具有一定的塑性,可以作为合金的强化相; Al_2CuMg是典型的脆性相,并表现出明显的各向异性,容易诱导产生裂纹; MgZn_2具有良好的塑性,同时熔点较低,是合金的主要强化相; 3相中均存在离子键的相互作用,提高了结构稳定性;通过适当降低Cu,Mg含量,提高Zn的含量,有利于生成MgZn_2相,进一步提高合金的综合性能。 |
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其他语种文摘
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Structural stabilities,mechanical properties and electronic structures of Al_2Cu,Al_2CuMg and MgZn_2 intermetallics in Al-Zn- Mg-Cu aluminum alloys were determined from the first-principle calculations by VASP based on the density functional theory. The results show that the cohesive energy (Ecoh) decreases in the order MgZn_2 > Al_2CuMg > Al_2Cu,whereas the formation enthalpy (ΔH) decreases in the order MgZn_2 > Al_2Cu > Al_2CuMg. Al_2Cu can act as a strengthening phase for its ductile and high Young’s modulus. The Al_2CuMg phase exhibits elastic anisotropy and may act as a crack initiation point. MgZn_2 has good plasticity and low melting point, which is the main strengthening phase in the Al-Zn-Mg-Cu aluminum alloys. Metallic bonding mode coexists with a fractional ionic interaction in Al_2Cu,Al_2CuMg and MgZn_2,and that improves the structural stability. In order to improve the alloys’performance further, the generation of MgZn_2 phase should be promoted by increasing Zn content while Mg and Cu contents are decreased properly. |
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来源
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航空材料学报
,2016,36(6):1-8 【核心库】
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DOI
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10.11868/j.issn.1005-5053.2016.6.001
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关键词
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高强铝合金
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中间相
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第一性原理
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力学性能
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地址
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1.
中南大学材料科学与工程学院, 长沙, 410083
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中南大学材料科学与工程学院, 有色金属材料科学与工程教育部重点实验室, 长沙, 410083
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中南大学轻合金研究院, 长沙, 410083
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语种
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中文 |
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文献类型
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研究性论文 |
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ISSN
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1005-5053 |
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学科
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金属学与金属工艺 |
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基金
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国家973计划
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文献收藏号
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CSCD:5871226
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