First-principle calculation of APB energy in Ni-based binary and ternary alloys

IF 1.9 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Modelling and Simulation in Materials Science and Engineering Pub Date : 2011-02-28 DOI:10.1088/0965-0393/19/2/025008
M. Chandran, S. Sondhi
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引用次数: 70

Abstract

An ab initio method based on density functional theory has been employed to compute the zero-temperature anti-phase boundary (APB) energies for Ni3Al1−xRx (R = Nb, Ta, Ti) system over a range of compositions. The computation is limited to the APB on the (1 1 1) plane for L12 crystal structure, allowing only the volume relaxation, appropriate for the γ′ precipitate in Ni-based superalloy. For the limiting case of the binary system Ni3Al, the APB energy has also been calculated for the (1 0 0) plane. We find that the APB energy for the (1 1 1) plane in Ni3Al is 181 mJ m−2, and substitution of Nb, Ta or Ti at the Al site increases the APB energy to over 600 mJ m−2, leading to higher strengths. While the peak APB energy values for all the ternary systems are quite similar, they are achieved over very different compositional ranges. Nb and Ta are found to have almost identical strengthening effect on Ni3Al. The selected compositional space is of direct relevance to the commercially important family of Ni-based superalloys, and our results provide important guidelines for alloy design strategies.
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镍基二、三元合金中APB能量的第一性原理计算
基于密度泛函理论,采用从头算方法计算了Ni3Al1−xRx (R = Nb, Ta, Ti)体系在一定范围内的零温度反相边界能。计算仅限于L12晶体结构的(1 1 1 1)平面上的APB,只允许体积松弛,适用于ni基高温合金中的γ′沉淀。对于Ni3Al二元体系的极限情况,也计算了(1 0 0)平面的APB能量。我们发现Ni3Al中(11 11 1)平面的APB能量为181 mJ m−2,在Al位点上取代Nb、Ta或Ti使APB能量增加到600 mJ m−2以上,从而获得更高的强度。虽然所有三元体系的峰值APB能值非常相似,但它们在非常不同的组成范围内实现。Nb和Ta对Ni3Al的强化作用几乎相同。所选择的成分空间与商业上重要的镍基高温合金家族直接相关,我们的研究结果为合金设计策略提供了重要的指导方针。
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来源期刊
CiteScore
3.30
自引率
5.60%
发文量
96
审稿时长
1.7 months
期刊介绍: Serving the multidisciplinary materials community, the journal aims to publish new research work that advances the understanding and prediction of material behaviour at scales from atomistic to macroscopic through modelling and simulation. Subject coverage: Modelling and/or simulation across materials science that emphasizes fundamental materials issues advancing the understanding and prediction of material behaviour. Interdisciplinary research that tackles challenging and complex materials problems where the governing phenomena may span different scales of materials behaviour, with an emphasis on the development of quantitative approaches to explain and predict experimental observations. Material processing that advances the fundamental materials science and engineering underpinning the connection between processing and properties. Covering all classes of materials, and mechanical, microstructural, electronic, chemical, biological, and optical properties.
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