Structure transition and magnetism of bcc-Ni nanowires

Cui, Han; Yang, Shengchun; Chang, Ke; Wang, Pangpang; Murakami, Ri Ichi; Song, Xiaoping

doi:10.1039/c4tc02428a

Cited by 8 publications

(7 citation statements)

References 53 publications

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“…The predicted lattice parameter for the Ni bcc lattice constant obtained in this way becomes 2.810, 2.797, and 2.805 Å for GGA, GGA-D3, and vdW-DF, respectively (Table II). The predicted values for the GGA and vdW-DF classes are in good agreement with the experimental data measured on nanosized bcc Ni particles ranging from 2.82-2.90 Å [56,57,61]. Applying the same scheme for predicting the bcc cohesive energy, i.e., using the correct experimental measure for fcc to predict the experimental cohesive energy for bcc, we obtain a difference between the fcc experimental and the bcc predicted values of 0.10 eV/atom for the GGA and the vdW-DF class of functionals, while the Grimme corrected functionals give 0.00 eV/atom.…”

Section: F Extrapolated Bcc Ni Lattice Constant Cohesive Energy Ansupporting

confidence: 85%

“…Cohesive energies E coh for fcc Ni computed with the 11 different density functionals are given in Table SI of the Supplemental Material [52], which also includes Refs. [53][54][55][56][57][58]. The error calculated versus the experimental result extrapolated to 0 K (4.48 eV/atom) are shown in Fig.…”

Section: A Bulk Metals: Fcc and Bcc Nimentioning

confidence: 99%

“…In Table SI we additionally provide the computed lattice constants for the bcc phase of Ni, which follows the same trend as found for the fcc phase. For the bcc phase, which is a metastable phase for Ni, there is, however, a larger spread when it comes to the experimentally measured values [56][57][58]. This makes the comparison to experiments hard in this case.…”

Section: A Bulk Metals: Fcc and Bcc Nimentioning

confidence: 99%

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Quantitative and qualitative performance of density functional theory rationalized by reduced density gradient distributions

2020

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We evaluate the qualitative and quantitative accuracy of various flavors of density functionals with and without accounting for dispersion corrections. Our test system is nickel in the form of bulk, surfaces, and nanoparticles for which we compute structural properties, bulk cohesive energies, surface energies, and work functions and compare to experimental data. We find that the inclusion of any dispersion, either by an a posteriori correction or by a self-consistent treatment by explicitly computing the nonlocal correlation contribution to the total energy, has a significant effect on the calculated properties and improves the quantitative comparison to experiments. Besides the quantitative agreement, we also investigate qualitative features by comparing Wulff shapes of metal nanoparticles as obtained using the different density functionals. We find that all tested functionals predict similar Wulff shapes for nickel nanoparticles but still have some small differences. These results show that the relative energies calculated using the semilocal GGA and meta-GGA functionals, with and without dispersion, are quite similar. Our findings can also be generalized to other systems when rationalized in terms of the computed reduced density gradients. We find that the distribution of reduced density gradients in a material is correlated to the steepness of the exchange enhancement factor and propose that this information can be used as a quantitative guide when it comes to picking the most appropriate density functional for specific target systems as well as when it comes to extrapolating DFT data to predict experiments.

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Section: F Extrapolated Bcc Ni Lattice Constant Cohesive Energy Ansupporting

confidence: 85%

Section: A Bulk Metals: Fcc and Bcc Nimentioning

confidence: 99%

Section: A Bulk Metals: Fcc and Bcc Nimentioning

confidence: 99%

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Quantitative and qualitative performance of density functional theory rationalized by reduced density gradient distributions

2020

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“…The magnetic properties of Ni with BCC structure were questionable until Han et al investigated the magnetism of BCC-Ni nanowires in 2014. 65 Han et al demonstrated that the magnetic behaviors of BCC-Ni nanowires with a lattice constant of 0.288 nm were very different from the FCC-Ni nanowires and FCC-Ni bulks. The magnetization process of BCC-Ni involved the structure transition from BCC to FCC at 450 K. After the heat treatment at 773 K, the BCC-Ni nanowires transformed into the FCC structure.…”

Section: Discussionmentioning

confidence: 99%

Transformation and Control of Crystal Structures on Electronic Thin Films

Chang,

Chen,

Chang

et al. 2024

Crystal Growth & Design

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The deposition of Ni film on the Si substrate is important due to its broad applications in electronics, especially at the nanoscale. In this study, we applied molecular dynamics simulations to perform a subatomic observation simultaneously during the process of sputtering Ni on crystalline Si, and a model according to the Thompson formula was developed to simulate the energy distribution of ejected atoms during sputtering. We found the critical parameters controlling interdiffusion behavior were substrate temperature and incident flux of Ni. The substrate temperature significantly leads the crystallinity of the Ni film, where they exhibit amorphous, FCC, and BCC structures at substrate temperatures below 400, 500−600, and beyond 700 K, respectively. The incident flux dominates the crystallinity of the deposited Ni film. Only amorphous Ni forms with 10 atom/ps flux, and fewer defects in the FCC Ni film were observed with 2.5 atom/ps flux. To balance the throughputs and film quality, an incident flux of 2.5 atom/ps is the optimized choice. The detailed understanding enables the control of thin films during electronic fabrication.

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“…7(b), it is shown that the cystalline structure of nanowires is a mixture of unreacted crystalline Sn and η−Cu 6 Sn 5 intermetallic compound. Due to conventional DC electrochemical deposition procedures, the growth of intermetallic compounds needs a post heat treatment step to facilitate the re-nucleation and growth of crystalline structures [65][66][67][68][69][70][71][72][73]. As a result, the observed intermetallic compound (η−Cu 6 Sn 5 , cref.…”

Section: Cu-sn Nanowiresmentioning

confidence: 99%

Synthesizing Cu-Sn nanowires alloy in highly-ordered Aluminum Oxide templates by using electrodeposition method

Seyedi¹,

Saba²

2018

Preprint

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In this research a novel and simple electrochemical method is developed in order to facilitate the large-scale production of nanowires. The proposed electrochemical technique shows versatile controllability over chemical composition and crystalline structure of Cu-Sn nanowires. Another important factor, which could be controlled by using this method, is the order structure of nanowires more accurately in comparison to conventional synthesizing procedures. As a result, the Cu-Sn nanowires as well as Aluminum Oxide templates synthesized by using the proposed electrochemical method are examined due to their morphology and chemical structure to find a relation between electrodeposition's solution chemistry and materials properties of Cu-Sn nanowires. The results show that the proposed electrochemical method maintains a highly-ordered morphology as well as versatile controllability over chemical composition of nanowires, which could be used to optimize the procedure for industrial applications due to low cost and simple experimental setup.

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Structure transition and magnetism of bcc-Ni nanowires

Abstract: Body-centered-cubic (bcc) Ni nanowires were successfully synthesized by multistep ac electro-deposition on anodic aluminum oxide templates.

Cited by 8 publications

References 53 publications

Quantitative and qualitative performance of density functional theory rationalized by reduced density gradient distributions

Quantitative and qualitative performance of density functional theory rationalized by reduced density gradient distributions

Transformation and Control of Crystal Structures on Electronic Thin Films

Synthesizing Cu-Sn nanowires alloy in highly-ordered Aluminum Oxide templates by using electrodeposition method

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