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  • 1.
    Hedman, Daniel
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    A Theoretical Study: The Connection between Stability of Single-Walled Carbon Nanotubes and Observed Products2017Licentiate thesis, comprehensive summary (Other academic)
    Abstract [en]

    Over the past 20 years’ researchers have tried to utilize the remarkable properties of single-walled carbon nanotubes (SWCNTs) to create new high-tech materials and devices, such as strong light-weight composites, efficient electrical wires and super-fast transistors. But the mass production of these materials and devices are still hampered by the poor uniformity of the produced SWCNTs. These are hollow cylindrical tubes of carbon where the atomic structure of the tube wall consists of just a single atomic layer of carbon atoms arranged in a hexagonal grid. For a SWCNT the orientation of the hexagonal grid making up the tube wall is what determines its properties, this orientation is known as the chirality of a SWCNT. As an example, tubes with certain chiralities will be electrically conductive while others having different chiralities will be semiconducting.

    Today’s large scale methods for producing SWCNTs, commonly known as growth of SWCNTs, gives products with a large spread of different chiralities. A mixture of chiralities will give products with a mixture of different properties. This is one of the major problems holding back the use of SWCNTs in future materials and devices. The ultimate goal is to achieve growth where the resulting product is uniform, meaning that all of the SWCNTs have the same chirality, a process termed chirality-specific growth. To achieve chirality-specific growth of SWCNTs requires us to obtain a better fundamental understanding about how they grow, both from an experimental and a theoretical point of view.

    This work focuses on theoretical studies of SWCNT properties and how they relate to the growth process, thereby giving us vital new information about how SWCNTs grow and taking us ever closer to achieving the ultimate goal of chirality-specific growth. In this thesis, an introduction to the field is given and the current state of the art experiments focusing on chirality-specific growth of SWCNTs are presented. A brief review of the current theoretical works and computer simulations related to growth of SWCNTs is also presented. The results presented in this thesis are obtained using first principle density functional theory. The first study shows a correlation between the stability of SWCNT-fragments and the observed products from experiments. Calculations confirm that in 84% of the investigated cases the chirality of experimental products matches the chirality of the most stable SWCNT-fragments (within 0.2 eV). Further theoretical calculations also reveal a previously unknown link between the stability of SWCNT-fragments and their length. The calculations show that at specific SWCNT-fragment lengths the most stable chirality changes. Thus, introducing the concept of a switching length for SWCNT stability. How these new results link to the existing understanding of SWCNT growth is discussed at the end of the thesis.

  • 2.
    Hedman, Daniel
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Linking Stability of Single-Walled Carbon Nanotubes with Growth Products2017Conference paper (Other academic)
    Abstract [en]

    Many of the envisioned products and technologies using single-walled carbon nanotubes (SWCNTs) are only possible with a uniform product. Thus, control over the chirality during catalytical chemical vapor deposition (CCVD) growth of SWCNTs is necessary. Our highlighted works1,2 focuses on stabilities of SWCNTs and how that relates to growth, in order to reach the ultimate goal of chirality-specific growth. In ref.1 density functional theory (DFT) has been used to calculate the stability of SWCNT-fragments of all chiralities in the (n+m) = 8 to 18 series. The fragment stabilities are compare to the chiralities of actual CCVD products from all properly analysed experiments to date. The results show that in 84% of the cases the experimental products represent chiralities among the most stable SWCNT-fragments (within 0.2 eV) from the calculations. The analysed products from growth experiments show that diameters of SWCNTs are governed by the well-known relation to the size of the catalytic particle and that the specific chirality of SWCNT products are strongly dependent on the stability of the tubes within each series, suggesting thermodynamic control at the early stage of growth. Analysis of the relative energy show that for the lower series 8 to 10, zigzag SWCNTs are the most stable and for the higher series 11 to 18 the most stable chirality changes from zigzag to armchair. This switch in stability between armchair and zigzag chiralities is studied further in ref.2, where DFT was used to calculate the stability of armchair and zigzag SWCNTs and graphene nanoribbons (GNRs) of different lengths. The calculations show that the stability of armchair and zigzag tubes has different linear dependence with regard to their length, with switches in the most stable chirality occurring at specific lengths for each SWCNT-series. These dependencies are explained by competing edge and curvature energies. Within each series armchair nanotubes are the most stable at short lengths, while zigzag nanotubes are the most stable at long lengths, this sheds new light into why armchair and near-armchair tubes are the dominant product from CCVD growth, if templating is not used. Paradoxically, the stability of armchair nanotubes at short lengths favors their growth although zigzag nanotubes are more stable at long lengths, resulting in the production of the least stable SWCNTs.

  • 3.
    Hedman, Daniel
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    On the Stability of Single-Walled Carbon Nanotubes and how it relates to Growth2017In: CCTN17: 12th International Symposium on Computational Challenges and Tools for Nanotubes, 2017Conference paper (Other academic)
    Abstract [en]

    Many envisioned products and technologies using single-walled carbon nanotubes (SWCNTs) are only possible with a uniform product. Thus, control over the chirality during catalytical chemical vapor deposition (CCVD) growth is necessary. Our highlighted works [1,2] focuses on stabilities of SWCNTs and how they relate to growth. In ref. [1] density functional theory (DFT) is used to calculate the stability of SWCNT-fragments of all chiralities in the 8-18 series. The fragment stabilities are compare with chiralities from actual CCVD products. The results show that 84% of the experimental products represent chiralities among the most stable SWCNT-fragments (within 0.2 eV) from the calculations. The analyzed products from growth experiments show that the chirality of SWCNT products are strongly dependent on the stability of the tubes within each series, suggesting thermodynamic control at the early stage of growth. Analysis of the relative energy show that for lower series 8-10, zigzag SWCNTs are the most stable and for higher series 11-18 the most stable chirality changes from zigzag to armchair. This switch in stability is studied further in ref. [2], where DFT is used to calculate the stability of armchair and zigzag SWCNTs and graphene nanoribbons of different lengths. The calculations show that the stability of armchair and zigzag tubes have different linear dependence with regards to their length, with switches in the most stable chirality occurring at specific lengths for each SWCNT-series. These dependencies are explained by competing edge and curvature energies. Within each series armchair nanotubes are most stable at short lengths, while zigzag nanotubes are most stable at long lengths. This sheds new light into why armchair and near-armchair tubes are dominant products from CCVD growth.

    [1] D. Hedman, H.R Barzegar, A. Rosen, T. Wågberg, J.A Larsson, Sci. Rep., 2015, 5, 16850. [2] D. Hedman, J.A. Larsson, Carbon, 2017, 116, 443.

  • 4.
    Hedman, Daniel
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Single-Walled Carbon Nanotubes: A theoretical study of stability, growth and properties2019Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Since their discovery over 25 years ago, scientists have explored the remarkable properties of single-walled carbon nanotubes (SWCNTs) for use in high-tech materials and devices, such as strong light-weight composites, efficient electrical wires, supercapacitors and high-speed transistors. However, the mass production of such materials and devices is still limited by the capability of producing uniform high-quality SWCNTs. The properties of a SWCNT are determined by the orientation of the hexagonal grid of carbon atoms constituting the tube wall, this is known as the chirality of the SWCNT.

    Today's large-scale methods for producing SWCNTs, commonly known as growth, give products with a large spread of different chiralities. A mixture of chiralities give products with a mixture of different properties. This is one of the major obstacles preventing large-scale use of SWCNTs in future materials and devices. The goal is to achieve growth where the resulting product is uniform, meaning that all SWCNTs have the same chirality, a process termed chirality-specific growth. To achieve this requires a deep fundamental understanding of how SWCNTs grow, both from an experimental and a theoretical perspective.

    This work focuses on theoretical studies of SWCNTs and their growth mechanisms. With the goal of achieving a deeper understanding of how chirality arises during growth and how to control it. Thus, taking us ever closer to the ultimate goal of achieving chirality-specific growth. In this thesis, an introduction to the field is given and the current research questions are stated. Followed by chapters on carbon nanomaterials, SWCNTs and computational physics. A review of the state-of-the-art experimental and theoretical works relating to chirality specific growth is also given.

    The results presented in this thesis are obtained using first principle density functional theory calculations. Results show that the stability of short SWCNT-fragments can be linked to the products observed in experiments. In 84% of the investigate cases, the chirality of experimental products matches the chirality of the most stable SWCNT-fragments (within 0.2 eV). Further studies also reveal a previously unknown link between the stability of SWCNT-fragments and their length. Calculations show that at specific lengths the most stable chirality changes. Thus, introducing the concept of a switching length for SWCNT stabilities.

    This newly found property of SWCNTs is used in combination with previously published works to create a state-of-the-art analytical model to investigate growth of SWCNTs any temperature. Results from the model show that the most stable chirality obtained is dependent on the diameter, length of the SWCNT, the growth temperature and the composition of the catalyst. Finally, a detailed study on the ability of catalyst metals to sustain SWCNT growth points to Pt as an interesting candidate to achieve growth of rarely seen chiralities. The new knowledge gained from these results takes us even closer to achieving chirality-specific growth.

  • 5.
    Hedman, Daniel
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Barzegar, Hamid Reza
    Department of Physics, Umeå University, Department of Physics, University of California.
    Rosén, Arne
    Physics Department, Göteborg University.
    Wågberg, Thomas
    Department of Physics, Umeå University.
    Larsson, Andreas
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    On the Stability and Abundance of Single Walled Carbon Nanotubes2015In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 5, article id 16850Article in journal (Refereed)
    Abstract [en]

    Many nanotechnological applications, using single-walled carbon nanotubes (SWNTs), are only possible with a uniform product. Thus, direct control over the product during chemical vapor deposition (CVD) growth of SWNT is desirable, and much effort has been made towards the ultimate goal of chirality-controlled growth of SWNTs. We have used density functional theory (DFT) to compute the stability of SWNT fragments of all chiralities in the series representing the targeted products for such applications, which we compare to the chiralities of the actual CVD products from all properly analyzed experiments. From this comparison we find that in 84% of the cases the experimental product represents chiralities among the most stable SWNT fragments (within 0.2 eV) from the computations. Our analysis shows that the diameter of the SWNT product is governed by the well-known relation to size of the catalytic nanoparticles, and the specific chirality is normally determined by the product’s relative stability, suggesting thermodynamic control at the early stage of product formation. Based on our findings, we discuss the effect of other experimental parameters on the chirality of the product. Furthermore, we highlight the possibility to produce any tube chirality in the context of recent published work on seeded-controlled growth.

  • 6.
    Hedman, Daniel
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Barzegar, Hamid Reza
    Department of Physics, Umeå University.
    Rosén, Arne
    Physics Department, Göteborg University.
    Wågberg, Thomas
    Department of Physics, Umeå University.
    Larsson, Andreas
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    The relation between stability and abundance of single walled carbon nanotubes2015Conference paper (Other academic)
    Abstract [en]

    The ability to utilize the remarkable electrical and mechanical properties of single walled carbon nanotubes (SWNTs) can be hugely beneficial for technological applications. The limiting factors for these technological applications is that many of them rely on specific electrical/mechanical properties of the SWNT. The mechanical and electrical properties of a SWNT depends on its chiral indecencies n and m, which means that in order to get a desired electrical/mechanical property one needs to synthesize SWNTs with specific chiral indecencies.Huge effort has been put on trying to synthesize SWNTs with specific chiral indecencies or to post-purify them after synthesis. Although post-purification methods can result in a relatively high yield of SWNTs with specific chiralities, such methods are expensive, time consuming and may damage the SWNTs. A more efficient method would be to selectively grow/synthesize SWNTs with the desired properties. Chemical vapor deposition (CVD) has become a favored technique for trying to achieve selective SWNT growth since the process involves several controllable growth parameters.In our work we have investigated the relation between the relative stability of different SWNTs and compared that to the experimentally observed statistical abundance of the same SWNTs. The relative energy of the SWNTs was calculated using density functional theory with the VASP-code. We have chosen to include all the SWNTs in the (n+m) = 8,9,10,11,12,13,14,15,16,17 and 18-series in our calculations, this equals 80 SWNTs in total. The SWNT models used in our calculations are six layered hydrogen terminated SWNT fragments where each layer contains 2(n+m) carbon atoms.Our calculations show a remarkable connection between the relative stability of the SWNTs and their statistical abundance in experiments. The most stable SWNT in each series correlates with the most abundant SWNT in that series, as found in the experimental results gathered from the literature.

  • 7.
    Hedman, Daniel
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Fjellström, Mattias
    Modeling the interactions between magnetic particles2013Report (Other academic)
    Abstract [en]

    The aim of the work presented here is to describe the appearance of force curves from atomic force microscopy measurements between two interacting magnetic particles. A model treating particles as points is first presented. This model is found to accurately describe interactions involving spherical particles, but is not equally successful in describing interactions between particles of cylindrical and conical geometries at short surface separations. Effects from particle geometries are introduced in the dimensional model through dimensional analysis. A characteristic length describing the vertical extent of the particles is defined. An example calculation of the characteristic length for a spherical particle of known radius is presented. The same computational method is then applied to several experimental force curves from atomic force microscopy measurements. The calculated characteristic lengths are of comparable size to the known vertical extent of the particles. Reconstruction of the experimental force curves using the calculated characteristic lengths in the dimensional model gives good agreement between theory and experiment.

  • 8.
    Hedman, Daniel
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Larsson, Andreas
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Length dependent stability of single-walled carbon nanotubes and how it affects their growth2017In: Carbon, ISSN 0008-6223, E-ISSN 1873-3891, Vol. 116, p. 443-447Article in journal (Refereed)
    Abstract [en]

    Using density-functional theory the stability of armchair and zigzag single-walled carbon nanotubes and graphene nanoribbons was investigated. We found that the stability of armchair and zigzag nanotubes has different linear dependence with regard to their length, with switches in the most stable chirality occurring at specific lengths for each nanotube series. We explain these dependencies by competing edge and curvature effects. We have found that within each series armchair nanotubes are the most stable at short lengths, while zigzag nanotubes are the most stable at long lengths. These results shed new insights into why (near) armchair nanotubes are the dominant product from catalytic chemical vapor deposition growth, if templating is not used. Paradoxically, the stability of armchair nanotubes at short lengths favors their growth although zigzag nanotubes are more stable at long lengths, resulting in the production of the least stable nanotubes.

  • 9.
    Zhang, Hanzhu
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Hedman, Daniel
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Feng, Peizhong
    China University of Mining and Technology.
    Han, Gang
    University of Science and Technology Beijing.
    Akhtar, Farid
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    A high entropy B4(HfMo2TaTi)C and SiC ceramic composite2019Conference paper (Refereed)
    Abstract [en]

    Refractory carbides HfC, Mo2C, TiC, TaC, B4C, and SiC were mixed with a molar ratio of 2:1:2:2:1:2 to fabricate multicomponent ceramic composite by pulsed current processing (PCP). From the starting materials that consist of face-centered cubic (FCC), hexagonal and rhombohedral crystal structures, the investigated carbide system is reported to form a single phase B4(HfMo2TaTi)C high-entropy ceramic (HEC) with SiC. The HEC phase contains uniform distribution of constitutional elements Hf, Mo, Ta, Ti, B and C, according to Energy dispersive X-ray spectroscopy (EDS) and wavelength dispersive X-ray spectroscopy (WDS) results.

    The fabricated HEC phase displays a hexagonal crystal structure, with a high average lattice distortion of 8.26% (Figure 1). The HCP structure was observed by X-ray diffraction and selected area diffraction in transmission electron microscopy (TEM). Density-functional theory (DFT) optimization suggested that the hexagonal crystal structure has alternating layers of metal atoms and carbon/boron atoms, i.e. metal atoms of Hf, Mo, Ta and Ti were distributed on the (0001) plane in the hexagonal lattice, while the carbon/boron atoms formed hexagonal 2D grids on the (0002) plane in the hexagonal unit cell. Despite of the vast differences in the crystal structures and lattice parameters among the utilized carbides, the formation of the unique hexagonal lattice structure of B4HfMo2TaTi)C can be a result of independent diffusion of the metal and nonmetal atoms. The sintered HEC ceramic composite exhibits excellent oxidation resistance at mediate temperature, 900 ºC for 50h, and elevated temperature, 2000 ºC for 20 s. Nanoindentation test shows that the HEC phase has a high hardness of 35 GPa. The remarkable improvement compared to the theoretical hardness value estimated based on the rule of mixtures (23 GPa) was contributed by the severe lattice distortion in the hexagonal structure.

  • 10.
    Zhang, Hanzhu
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Luleå university of technology.
    Hedman, Daniel
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Feng, Peizhong
    China University of Mining and Technology.
    Han, Gang
    University of Science and Technology Beijing.
    Akhtar, Farid
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    A high-entropy B4(HfMo2TaTi)C and SiC ceramic composite2019In: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, Vol. 48, no 16, p. 5161-5167Article in journal (Refereed)
    Abstract [en]

    A multicomponent composite of refractory carbides, B4C, HfC, Mo2C, TaC, TiC and SiC, of rhombohedral, face-centered cubic (FCC) and hexagonal crystal structures is reported to form a single phase B4(HfMo2TaTi)C ceramic with SiC. The independent diffusion of the metal and nonmetal atoms led to a unique hexagonal lattice structure of the B4(HfMo2TaTi)C ceramic with alternating layers of metal atoms and C/B atoms. In addition, the classical differences in the crystal structures and lattice parameters among the utilized carbides were overcome. Electron microscopy, X-ray diffraction and calculations using density functional theory (DFT) confirmed the formation of a single phase B4(HfMo2TaTi)C ceramic with a hexagonal close-packed (HCP) crystal structure. The DFT based crystal structure prediction suggests that the metal atoms of Hf, Mo, Ta and Ti are distributed on the (0001) plane in the HCP lattice, while the carbon/boron atoms form hexagonal 2D grids on the (0002) plane in the HCP unit cell. The nanoindentation of the high-entropy phase showed hardness values of 35 GPa compared to the theoretical hardness value estimated based on the rule of mixtures (23 GPa). The higher hardness was contributed by the solid solution strengthening effect in the multicomponent hexagonal structure. The addition of SiC as the secondary phase in the sintered material tailored the microstructure of the composite and offered oxidation resistance to the high-entropy ceramic composite at high temperatures.

  • 11.
    Zhang, Hanzhu
    et al.
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Luleå university of technology.
    Hedman, Daniel
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Feng, Peizhong
    China University of Mining and Technology.
    Han, Gang
    University of Science and Technology Beijing.
    Akhtar, Farid
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
    Correction: A high-entropy B4(HfMo2TaTi)C and SiC ceramic composite2019In: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, Vol. 48, no 19, p. 6647-6647Article in journal (Refereed)
    Abstract [en]

    The authors regret that there is an error in writing the crystal structure in the article. The authors would like to address as follows:

    The presented XRD and TEM results revealed a hexagonal crystal structure. The following analyses including the identification of the lattice parameters and the DFT calculation were based on a hexagonal lattice. Therefore, the HCP (hexagonal close-packed) structure mentioned in the article should be regarded as a hexagonal structure. The HCP term used in the introduction, where the article from Joshua Gild et al. was cited, should also be regarded as hexagonal AlB2 structure.

    The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.

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