First-principles investigation on solute co-segregations and their strengthening grain boundary roles in stable nanocrystalline copper

IF 23.2 2区材料科学 Q1 MATERIALS SCIENCE, COMPOSITES Advanced Composites and Hybrid Materials Pub Date : 2024-09-01 DOI:10.1007/s42114-024-00948-w

Yanyan Shi, Dalal A. Alshammari, Chao Lei, Hamdy Khamees Thabet, Hongtao Xue, Fuling Tang

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Abstract

Regulating the grain boundaries (GBs) via solute segregation provides a viable pathway to design stable nanocrystalline metals. This study investigates the segregation tendencies of X (X = In, Cr, Ca, Co, Zn, Ag, Zr, and Sn) at the potential sites of Cu Σ11 [110](1\(\overline{1}\)3) GB, as well as the co-segregation behavior of Y (Y = Cr and Co) at the Zr- and Ca-segregated Cu GBs, using first-principles calculations. Our results indicate that Cr and Co lack a thermodynamic driving force for segregating to Cu GBs, unlike other elements possessing GB segregation tendencies. The co-segregation calculations show that the presence of Zr at Cu GB can induce the segregation of Cr and Co. In comparison to the single-solute segregation of Zr, Cr, and Co, Zr-Co and Zr-Cr co-segregations exhibit synergistic enhancing effect on the GB thermodynamic stability. Regarding to the enhancement of GB fracture strength, Zr-Co co-segregation shows antagonistic effect, whereas Zr-Cr co-segregation demonstrates synergistic action. This work sheds light on accurately regulating the GB stability and strength of nanograined Cu alloys based on GB segregation.

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稳定纳米晶铜中溶质共聚及其强化晶界作用的第一性原理研究

通过溶质偏析调节晶界（GBs）为设计稳定的纳米晶金属提供了一条可行的途径。本研究采用第一原理计算方法，研究了 X（X = In、Cr、Ca、Co、Zn、Ag、Zr 和 Sn）在 Cu Σ11 [110](1\(\overline{1}\)3) GB 潜在位点的偏析倾向，以及 Y（Y = Cr 和 Co）在 Zr 和 Ca 偏析的 Cu GB 上的共偏析行为。我们的结果表明，与其他具有 GB 分离倾向的元素不同，铬和钴缺乏向铜 GB 分离的热力学驱动力。共偏析计算表明，在 Cu GB 上存在 Zr 会诱导 Cr 和 Co 的偏析。与 Zr、Cr 和 Co 的单一绝对偏析相比，Zr-Co 和 Zr-Cr 共偏析对 GB 热力学稳定性具有协同增强作用。在提高 GB 断裂强度方面，Zr-Co 共偏析表现出拮抗作用，而 Zr-Cr 共偏析则表现出协同作用。这项研究揭示了基于GB偏析精确调节纳米粒状铜合金GB稳定性和强度的方法。

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来源期刊

Advanced Composites and Hybrid Materials Multiple-

CiteScore

26.00

自引率

21.40%

发文量

185

期刊介绍： Advanced Composites and Hybrid Materials is a leading international journal that promotes interdisciplinary collaboration among materials scientists, engineers, chemists, biologists, and physicists working on composites, including nanocomposites. Our aim is to facilitate rapid scientific communication in this field. The journal publishes high-quality research on various aspects of composite materials, including materials design, surface and interface science/engineering, manufacturing, structure control, property design, device fabrication, and other applications. We also welcome simulation and modeling studies that are relevant to composites. Additionally, papers focusing on the relationship between fillers and the matrix are of particular interest. Our scope includes polymer, metal, and ceramic matrices, with a special emphasis on reviews and meta-analyses related to materials selection. We cover a wide range of topics, including transport properties, strategies for controlling interfaces and composition distribution, bottom-up assembly of nanocomposites, highly porous and high-density composites, electronic structure design, materials synergisms, and thermoelectric materials. Advanced Composites and Hybrid Materials follows a rigorous single-blind peer-review process to ensure the quality and integrity of the published work.