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Reliable and cost effective design of intermetallic Ni2Si nanowires and direct characterization of its mechanical properties.

ABSTRACT: We report that a single crystal Ni2Si nanowire (NW) of intermetallic compound can be reliably designed using simple three-step processes: casting a ternary Cu-Ni-Si alloy, nucleate and growth of Ni2Si NWs as embedded in the alloy matrix via designing discontinuous precipitation (DP) of Ni2Si nanoparticles and thermal aging, and finally chemical etching to decouple the Ni2Si NWs from the alloy matrix. By direct application of uniaxial tensile tests to the Ni2Si NW we characterize its mechanical properties, which were rarely reported in previous literatures. Using integrated studies of first principles density functional theory (DFT) calculations, high-resolution transmission electron microscopy (HRTEM), and energy-dispersive X-ray spectroscopy (EDX) we accurately validate the experimental measurements. Our results indicate that our simple three-step method enables to design brittle Ni2Si NW with high tensile strength of 3.0?GPa and elastic modulus of 60.6?GPa. We propose that the systematic methodology pursued in this paper significantly contributes to opening innovative processes to design various kinds of low dimensional nanomaterials leading to advancement of frontiers in nanotechnology and related industry sectors.

SUBMITTER: Han SZ

PROVIDER: S-EPMC4601013 | biostudies-literature | 2015 Oct

REPOSITORIES: biostudies-literature

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Reliable and cost effective design of intermetallic Ni2Si nanowires and direct characterization of its mechanical properties.

Han Seung Zeon SZ Kang Joonhee J Kim Sung-Dae SD Choi Si-Young SY Kim Hyung Giun HG Lee Jehyun J Kim Kwangho K Lim Sung Hwan SH Han Byungchan B

Scientific reports 20151012

We report that a single crystal Ni2Si nanowire (NW) of intermetallic compound can be reliably designed using simple three-step processes: casting a ternary Cu-Ni-Si alloy, nucleate and growth of Ni2Si NWs as embedded in the alloy matrix via designing discontinuous precipitation (DP) of Ni2Si nanoparticles and thermal aging, and finally chemical etching to decouple the Ni2Si NWs from the alloy matrix. By direct application of uniaxial tensile tests to the Ni2Si NW we characterize its mechanical p ...[more]

PMID: 26456769

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Project description:Several computational techniques for solid-state applications have recently been proposed to enlarge the scope of computer simulations of large molecular systems. In this contribution, we focused on two of these, namely, HF-3c and PBEh-3c. They were recently proposed by the Grimme's group, as "low-cost" ab initio-based techniques for electronic structure calculation of large systems and were proved to be effective essentially for organic molecules. HF-3c is based on a Hartree-Fock Hamiltonian with a minimal Gaussian quality basis set, whereas PBEh-3c is a density functional theory (DFT) based method with a hybrid functional and a medium-quality basis set. Both HF-3c and PBEh-3c account for dispersion (London) interactions and are free from the basis set superposition error due to limited basis set size, through several pairwise semiempirical corrections. To the best of our knowledge, despite the promising results on the cost-accuracy side of molecular simulations of organic molecules, these methods have been used only in few cases for solid-state applications. In this contribution, we studied the performance of HF-3c and PBEh-3c for predicting the properties of inorganic crystals to enlarge the applicability of these cheap and fast methodologies. As a testing ground, we have chosen a well-known class of material, e.g., microporous all-silica zeolites. We benchmarked geometries, formation energies, vibrational features, and mechanical properties by comparing the results with literature data from both experiment and computer simulation. For structures, HF-3c is extremely accurate in predicting the zeolites cell volume, albeit we do not include any vibrational contribution, neither zero point nor thermal, on the computed volumes, which may introduce small variations in the predicted values. For the energetic, the relative stability of the zeolites using the DFT//HF-3c approach allows predictions within the experimental error for most of the cases taken into consideration when the experimental enthalpies were corrected back to electronic energies by using the HF-3c thermodynamic contributions computed in the harmonic approximation. This strategy is particularly convenient, as the slow step (geometry optimization) is carried out with the cheapest HF-3c method, whereas the fast step (single point energy evaluation) is carried out with costly DFT methods. In this sense, the use of the DFT//HF-3c approach results to be a promising one to predict the stability and structure of microporous materials. Finally, the HF-3c method predicts the mechanical properties of the zeolite set in reasonable agreement with respect to those computed with the state-of-the-art DFT simulations, indicating the HF-3c method as a possible technique for the mechanical stability screenings of microporous materials.

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Reliable and cost effective design of intermetallic Ni2Si nanowires and direct characterization of its mechanical properties.

Publications

Reliable and cost effective design of intermetallic Ni2Si nanowires and direct characterization of its mechanical properties.

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