Formation and growth of stacking fault tetrahedra in Ni via vacancy aggregation mechanism

Aidhy, Dilpuneet S.; Lu, Chenyang; Jin, Ke; Bei, Hongbin; Zhang, Yongfeng; Wang, Lumin; Weber, William J.

doi:10.1016/j.scriptamat.2015.12.020

Cited by 49 publications

(23 citation statements)

References 24 publications

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“…To cross-check the results, another potential for pure Ni developed by Mishin et al was also used. [22] The simulation cell was oriented along the [112], [ 10] and [ ] directions with the dimensions of around 4.4, 5.1, and 5.0 nm, respectively. All simulations were carried out in the NPT ensemble at zero pressure.…”

Section: Methodsmentioning

confidence: 99%

“…Therefore, these VCs will stay in their original locations for a long time after they are created by, for example, cascade collisions induced by ion irradiation. Hence, the growth of VCs by the incorporation of additional vacancies or small clusters[10] is suppressed in these CSAs, especially in Ni 0.4 Fe 0.4 Cr 0.2 .Diffusion coefficients shown inFig. 3also indicate that small VCs migrate faster than a single vacancy.…”

mentioning

confidence: 93%

“…[6,7] SFT can also be formed directly in collision cascades, [8] indirectly from the collapse of VCs [9] or by the aggregation of vacancies. [10] Perfect SFT are considered to be immobile once they are created because their glide planes are not the close-packed [111] planes in fcc structures. As a result, the removal of SFT is very difficult because of their high stabilities.…”

Section: Introductionmentioning

confidence: 99%

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Suppression of vacancy cluster growth in concentrated solid solution alloys

et al. 2017

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Large vacancy clusters, such as stacking-fault tetrahedra, are detrimental vacancy-type defects in ionirradiated structural alloys. Suppression of vacancy cluster formation and growth is highly desirable to improve the irradiation tolerance of these materials. In this work, we demonstrate that vacancy cluster growth can be inhibited in concentrated solid solution alloys by modifying cluster migration pathways and diffusion kinetics. The alloying effects of Fe and Cr on the migration of vacancy clusters in Ni concentrated alloys are investigated by molecular dynamics simulations and ion irradiation experiment. While the diffusion coefficients of small vacancy clusters in Ni-based binary and ternary solid solution alloys are higher than in pure Ni, they become lower for large clusters. This observation suggests that large clusters can easily migrate and grow to very large sizes in pure Ni. In contrast, cluster growth is suppressed in solid solution alloys owing to the limited mobility of large vacancy clusters. The differences in cluster sizes and mobilities in Ni and in solid solution alloys are consistent with the results from ion irradiation experiments.

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Section: Methodsmentioning

confidence: 99%

mentioning

confidence: 93%

Section: Introductionmentioning

confidence: 99%

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Suppression of vacancy cluster growth in concentrated solid solution alloys

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“…Ab initio theory, time-dependent density functional theory (TD-DFT), AIMD, and classical MD simulations have revealed how alloy complexity can alter energy dissipation (the first distinctive property described in Section 3A) in the electronic and atomic subsystems [48][49][50][51], thereby offering the possibility of enhanced defect recombination or self-healing radiation resistance. Increasing experimental activities are evident in recent literatures [2,[12][13][14]23], including the successful growth of large single crystals, the integrated experiments and modeling predictions [2,12,13,[52][53][54][55][56][57], and the collaborative execution of well-defined irradiation experiments and microstructural characterization to evaluate compositional effects on radiation response [12][13][14]17,23,[55][56][57][58][59].…”

Section: B Defect Production and Damage Accumulationmentioning

confidence: 99%

“…3. A different approach has been applied to CSAs in MD simulations to study point defect interactions at very high concentrations [52,54]. Instead of creating Frenkel pairs via time-consuming ballistic recoil events in MD cascade simulations as shown by the peak in Fig.…”

Section: B-3 Primary Damage Formation From Cascade Event Within Thementioning

confidence: 99%

Atomic-level heterogeneity and defect dynamics in concentrated solid-solution alloys

Zhang

Zhao

Weber

et al. 2017

Current Opinion in Solid State and Materials Science

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Performance enhancement of structural materials in extreme radiation environments has been actively investigated for many decades. Traditional alloys, such as steel, brass and aluminum alloys, normally contain one or two principal element(s) with a low concentration of other elementals. While these exist in either a mixture of metallic phases (multiple phases) or solid solution (single phase), limited or localized chemical disorder is a common characteristic of the main matrix. In sharp contrast to the traditional alloys, recently developed single-phase concentrated solid so lution alloys (CSAs) contain multiple elemental species in equiatomic or high concentrations with different elements randomly arranged on a crystalline lattice. Due to the lack of elemental predictability in these CSAs, they exhibit significant chemical disorders and unique site-to-site lattice distortions. While it has long been recognized that specific compositions of traditional alloys have enhanced radiation resistance, it remains unclear how the atomic-level heterogeneity affects defect formation, damage accumulation, and microstructural evolution. Such knowledge gaps have been a roadblock to future-generation energy technology. CSAs with a simple crystal structure, but complex chemical disorder are ideal systems to understand how compositional complexity influences defect dynamics, and to fill the knowledge gaps with focus on electronic-and atomic-level interactions, mass and energy transfer processes, and radiation resistance performance. Recent advances of defect dynamics and irradiation performance of CSAs are reviewed, intrinsic chemical effects on radiation performance are discussed, and future directions are suggested.

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Stacking Fault‐Enriched MoNi₄/MoO₂ Enables High‐Performance Hydrogen Evolution

Wang,

Arandiyan,

Mofarah

et al. 2024

Advanced Materials

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Producing green hydrogen in a cost‐competitive manner via water electrolysis will make the long‐held dream of hydrogen economy a reality. Although platinum (Pt)‐based catalysts show good performance toward hydrogen evolution reaction (HER), the high cost and scarce abundance challenge their economic viability and sustainability. Here, a non‐Pt, high‐performance electrocatalyst for HER achieved by engineering high fractions of stacking fault (SF) defects for MoNi4/MoO2 nanosheets (d‐MoNi) through a combined chemical and thermal reduction strategy is shown. The d‐MoNi catalyst offers ultralow overpotentials of 78 and 121 mV for HER at current densities of 500 and 1000 mA cm−2 in 1 M KOH, respectively. The defect‐rich d‐MoNi exhibits four times higher turnover frequency than the benchmark 20% Pt/C, together with its excellent durability (> 100 h), making it one of the best‐performing non‐Pt catalysts for HER. The experimental and theoretical results reveal that the abundant SFs in d‐MoNi induce a compressive strain, decreasing the proton adsorption energy and promoting the associated combination of *H into hydrogen and molecular hydrogen desorption, enhancing the HER performance. This work provides a new synthetic route to engineer defective metal and metal alloy electrocatalysts for emerging electrochemical energy conversion and storage applications.

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Formation and growth of stacking fault tetrahedra in Ni via vacancy aggregation mechanism

Cited by 49 publications

References 24 publications

Suppression of vacancy cluster growth in concentrated solid solution alloys

Suppression of vacancy cluster growth in concentrated solid solution alloys

Atomic-level heterogeneity and defect dynamics in concentrated solid-solution alloys

Stacking Fault‐Enriched MoNi₄/MoO₂ Enables High‐Performance Hydrogen Evolution

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Formation and growth of stacking fault tetrahedra in Ni via vacancy aggregation mechanism

Cited by 49 publications

References 24 publications

Suppression of vacancy cluster growth in concentrated solid solution alloys

Suppression of vacancy cluster growth in concentrated solid solution alloys

Atomic-level heterogeneity and defect dynamics in concentrated solid-solution alloys

Stacking Fault‐Enriched MoNi4/MoO2 Enables High‐Performance Hydrogen Evolution

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Product

Resources

About

Stacking Fault‐Enriched MoNi₄/MoO₂ Enables High‐Performance Hydrogen Evolution