Integrating high-performance computing, machine learning, data management workflows, and infrastructures for multiscale simulations and nanomaterials technologies

• Fabio Le Piane,
• Mario Vozza,
• Matteo Baldoni and
• Francesco Mercuri

Beilstein J. Nanotechnol. 2024, 15, 1498–1521, doi:10.3762/bjnano.15.119

• across a diverse range of tools. The paper explores the distinctive features of digital and data-centric approaches and technologies for materials development. It highlights the role of digital twins in research, particularly in the realm of nanomaterials development and examines the impact of knowledge

• integration technologies, outlining their role as key enablers for the realization of digital twins (DTs) in the context of materials and nanomaterials development. We will also showcase some of the work carried out towards these goals, illustrating the main principles behind the development of tools and

• approaches. The paper is structured as follows: The first section revolves around data-centric approaches for materials development, emphasizing the pivotal role of data; the second section is about the realization of digital twins of nanomaterials, elucidating conceptualization and implementation; the third

Effects of cutting tool geometry on material removal of a gradient nanograined CoCrNi medium entropy alloy

• Yu-Sheng Lu,
• Yu-Xuan Hung,
• Thi-Xuyen Bui and
• Te-Hua Fang

Beilstein J. Nanotechnol. 2024, 15, 925–940, doi:10.3762/bjnano.15.76

• Mises stress in this sample is more diffuse, as shown in Figure 5. For samples with large-to-small grain size gradients, as the grain size decreases, the grain boundaries gradually prevent dislocation sliding, and more stacking faults and twins occur. Stacking faults and grain boundaries are also inside

• structure evolution results show that the mixed phase of FCC and HCP is maintained in the chip after cutting. The internal crystal structure undergoes a phase transformation from FCC to HCP during cutting. Stacking faults, twins, and grain boundary slips inside the grains affect the plastic deformation

Sodium doping in brookite TiO₂ enhances its photocatalytic activity

• Boxiang Zhuang,
• Honglong Shi,
• Honglei Zhang and
• Zeqian Zhang

Beilstein J. Nanotechnol. 2022, 13, 599–609, doi:10.3762/bjnano.13.52

• , the brookite NaxTi1−xO2 transforms into Na2Ti6O13 by a twinning process with the orientation relationship of [1−2−3]Matrix//[1−23]Twins and (−2−10)Matrix//(1−1−1)Twins. The differences in the ionic radius and the electronegativity between Na and Ti destroy the local atomic arrangement of the brookite

• structure and produce microstructures such as the core–shell structure, local lattice distortion, interstitial atoms, and atomic vacancies, which are critical to its excellent photocatalytic activity. Keywords: brookite titanium dioxide; core–shell structure; photocatalytic activity; sodium doping; twins

• lattice-plane indices Two octahedron layers spacing ≈3.7433 Å share corners to construct the brookite structure, as depicted in the inset of Figure 5b. The core–shell structure, defects, and twins in the brookite Considering the differences in the ionic radius and the electronegativity between Na and Ti

Fabrication and characterization of Si_1−xGe_x nanocrystals in as-grown and annealed structures: a comparative study

• Muhammad Taha Sultan,
• Adrian Valentin Maraloiu,
• Ionel Stavarache,
• Jón Tómas Gudmundsson,
• Andrei Manolescu,
• Valentin Serban Teodorescu,
• Magdalena Lidia Ciurea and
• Halldór Gudfinnur Svavarsson

Beilstein J. Nanotechnol. 2019, 10, 1873–1882, doi:10.3762/bjnano.10.182

• (Figure 6a), due to the creation of shearing lattice defects (Figure 6b) inside the NCs, which then partially relax the stress field. These planar sharing defects are more complex than the stacking faults and the micro-twins observed [43] in a very thin area of the structure (Figure 6c). In the rest of

Site-specific growth of oriented ZnO nanocrystal arrays

• Rekha Bai,
• Dinesh K. Pandya,
• Sujeet Chaudhary,
• Veer Dhaka,
• Vladislav Khayrudinov,
• Jori Lemettinen,
• Christoffer Kauppinen and
• Harri Lipsanen

Beilstein J. Nanotechnol. 2019, 10, 274–280, doi:10.3762/bjnano.10.26

• formation of coupled branched ZnO NCs. Plausible growth mechanisms underlying the formation of twinned crystals oriented/branched ZnO NCs are presented. The formation of twins seems to be facilitated by the linking of the two positively charged Zn polar surfaces of ZnO NCs by the negatively charged NO2

High-temperature magnetism and microstructure of a semiconducting ferromagnetic (GaSb)_1−x(MnSb)_x alloy

• Leonid N. Oveshnikov,
• Elena I. Nekhaeva,
• Alexey V. Kochura,
• Alexander B. Davydov,
• Mikhail A. Shakhov,
• Sergey F. Marenkin,
• Oleg A. Novodvorskii,
• Alexander P. Kuzmenko,
• Alexander L. Vasiliev,
• Boris A. Aronzon and
• Erkki Lahderanta

Beilstein J. Nanotechnol. 2018, 9, 2457–2465, doi:10.3762/bjnano.9.230

• studied areas unambiguously indicates that the structure of the film is cubic and corresponds to the GaSb crystal structure (space group ). Moreover, the images clearly show twins and stacking faults, which are typcal for cubic GaSb crystals. At the same time, the electron diffraction data obtained for

Towards 3D crystal orientation reconstruction using automated crystal orientation mapping transmission electron microscopy (ACOM-TEM)

• Aaron Kobler and
• Christian Kübel

Beilstein J. Nanotechnol. 2018, 9, 602–607, doi:10.3762/bjnano.9.56

• that in Figure 2a). However, the contributing crystallites are twins with defined, mainly straight and symmetric crystal plane relations. Deviations of a linear thickness ratio can result from multiple overlapping and inclined twins as presented in the inset of Figure 1f. The slope of the twin boundary

Gas-assisted silver deposition with a focused electron beam

• Luisa Berger,
• Katarzyna Madajska,
• Iwona B. Szymanska,
• Katja Höflich,
• Mikhail N. Polyakov,
• Jakub Jurczyk,
• Carlos Guerra-Nuñez and
• Ivo Utke

Beilstein J. Nanotechnol. 2018, 9, 224–232, doi:10.3762/bjnano.9.24

• evident by the strong diffraction contrast stemming from the twins that are present in many particles (indicated by red arrows). The high-resolution transmission electron micrograph (HR-TEM) in Figure 3c of two selected particles supports this observation by depicting crystal lattice planes within the

• micrograph of the line deposit obtained with 25 kV, 0.5 nA and a line dose of 0.79 pC/µm. The bright surrounding box is the gold TEM grid. (b) Bright field scanning transmission electron micrograph of the line's center. Red arrows indicate twins in particles. (c) High resolution TEM image of two

Effect of triple junctions on deformation twinning in a nanostructured Cu–Zn alloy: A statistical study using transmission Kikuchi diffraction

• Silu Liu,
• Xiaolong Ma,
• Lingzhen Li,
• Liwen Zhang,
• Patrick W. Trimby,
• Xiaozhou Liao,
• Yusheng Li,
• Yonghao Zhao and
• Yuntian Zhu

Beilstein J. Nanotechnol. 2016, 7, 1501–1506, doi:10.3762/bjnano.7.143

• , Australia 10.3762/bjnano.7.143 Abstract Scanning electron microscopy transmission Kikuchi diffraction is able to identify twins in nanocrystalline material, regardless of their crystallographic orientation. In this study, it was employed to characterize deformation twins in Cu/10 wt % Zn processed by high

• -pressure torsion. It was found that in 83% of grains containing twins, at least one twin intersects with a triple junction. This suggests that triple junctions could have promoted the nucleation of deformation twins. It should be cautioned that this technique might be unable to detect extremely small

• nanoscale twins thinner than its step size. Keywords: nanocrystalline materials; transmission Kikuchi diffraction; triple junctions; twins; Introduction The Hall–Petch relationship has inspired materials scientists to refine grains to increase the strength of materials since the early 1950s [1][2][3

Orientation of FePt nanoparticles on top of a-SiO₂/Si(001), MgO(001) and sapphire(0001): effect of thermal treatments and influence of substrate and particle size

• Martin Schilling,
• Paul Ziemann,
• Zaoli Zhang,
• Johannes Biskupek,
• Ute Kaiser and
• Ulf Wiedwald

Beilstein J. Nanotechnol. 2016, 7, 591–604, doi:10.3762/bjnano.7.52

• the substrate with a special orientation relation. In contrast, prior to annealing even such small FePt nanoparticles did not show a well-defined orientation relationship with MgO substrates, and, in addition, frequently displayed multiple twins. FePt nanoparticles and films on SiO2/Si(001) We start

In situ observation of deformation processes in nanocrystalline face-centered cubic metals

• Aaron Kobler,
• Christian Brandl,
• Horst Hahn and
• Christian Kübel

Beilstein J. Nanotechnol. 2016, 7, 572–580, doi:10.3762/bjnano.7.50

• dislocation-mediated intragranular formation of twins to provide real space evidence for the active deformation mechanisms. Contrary to conventional TEM investigations, the crystal orientation of all grains within the investigated area are tracked quantitatively, which allows sample bending/tilting effects to

• increase the internal stresses and eventually the dislocation and twin density [50][51]. Besides the dislocation content and growth twins, the grain size and structure as well as texture at the beginning of straining are expected to influence the strength, the detailed interplay and transition of multiple

PVP-coated, negatively charged silver nanoparticles: A multi-center study of their physicochemical characteristics, cell culture and in vivo experiments

• Sebastian Ahlberg,
• Alexandra Antonopulos,
• Jörg Diendorf,
• Ralf Dringen,
• Matthias Epple,
• Rebekka Flöck,
• Wolfgang Goedecke,
• Christina Graf,
• Nadine Haberl,
• Jens Helmlinger,
• Fabian Herzog,
• Frederike Heuer,
• Stephanie Hirn,
• Christian Johannes,
• Stefanie Kittler,
• Manfred Köller,
• Katrin Korn,
• Wolfgang G. Kreyling,
• Fritz Krombach,
• Jürgen Lademann,
• Kateryna Loza,
• Eva M. Luther,
• Marcelina Malissek,
• Martina C. Meinke,
• Daniel Nordmeyer,
• Anne Pailliart,
• Jörg Raabe,
• Fiorenza Rancan,
• Barbara Rothen-Rutishauser,
• Eckart Rühl,
• Carsten Schleh,
• Andreas Seibel,
• Christina Sengstock,
• Lennart Treuel,
• Annika Vogt,
• Katrin Weber and
• Reinhard Zellner

Beilstein J. Nanotechnol. 2014, 5, 1944–1965, doi:10.3762/bjnano.5.205

• used this as a tool to explore SCE frequencies taking place during the first (twins) and the second round of replication (singles), following differential staining of the sister chromatids. The distribution of single SCE and twin SCE is shown in Figure 15. It turned out that there was a significant

On the structure of grain/interphase boundaries and interfaces

• K. Anantha Padmanabhan and
• Herbert Gleiter

Beilstein J. Nanotechnol. 2014, 5, 1603–1615, doi:10.3762/bjnano.5.172

• angle boundaries the CSL description reduces to the Read–Shockley model [37] and is obtained by placing a dislocation core at regular intervals along the grain boundary. A simple atomistic model for the formation of annealing twins was proposed [38] to be the result of a 2D nucleation process on the

• Σ3 twins only fully coherent GBs with (nearly exact) (111) GB planes exhibit low segregation. (c) The occurrence of a certain coincidence lattice is not a sufficient criterion for a GB to be “special”. This is because the coincidence site lattice defines only three (out of the five) degrees of

Deformation-induced grain growth and twinning in nanocrystalline palladium thin films

• Aaron Kobler,
• Jochen Lohmiller,
• Jonathan Schäfer,
• Michael Kerber,
• Anna Castrup,
• Ankush Kashiwar,
• Patric A. Gruber,
• Karsten Albe,
• Horst Hahn and
• Christian Kübel

Beilstein J. Nanotechnol. 2013, 4, 554–566, doi:10.3762/bjnano.4.64

• density was found during straining. On the other hand, starting from a higher twin density, the twins were depleted with increasing strain. The findings from ACOM-TEM were confirmed by results from molecular dynamics (MD) simulations and from conventional and in-situ synchrotron X-ray diffraction (CXRD

• SXRD and MD simulations. In order to understand the twin density evolution during straining, the measurement metric is very important. When analyzing the twin density as twins per area, all sample sets exhibit a decrease in twin density during straining up to 10% total strain, namely by 82% for sample

• crystals with randomly distributed twin boundaries. For example, here the initial twin boundary frequency of ftwin(0) = 1.57% means that on average every 67th (111) lattice plane is a twin plane, corresponding to an average spacing between two twin boundaries of about 15 nm for (111) twins in Pd. It is

Characterization and properties of micro- and nanowires of controlled size, composition, and geometry fabricated by electrodeposition and ion-track technology

• Maria Eugenia Toimil-Molares

Beilstein J. Nanotechnol. 2012, 3, 860–883, doi:10.3762/bjnano.3.97

• ] and is evident by the reduced brightness in Figure 7c. Twins can be created during the growth process but may also result from plastic deformation when handling the samples. Also slips are frequently observed, not only in Cu wires (Figure 7d) but also in other materials such as Au and Bi2Te3. Planar

Structural and magnetic properties of ternary Fe_1–xMn_xPt nanoalloys from first principles

• Markus E. Gruner and
• Peter Entel

Beilstein J. Nanotechnol. 2011, 2, 162–172, doi:10.3762/bjnano.2.20

• morphologies consist of several strained twins – twenty in the case of Mackay icosahedra and five in the case of decahedra. Although the twins may be perfectly L10 ordered, they will not exhibit a significant uniaxial magnetocrystalline anisotropy because of the different crystallographic orientations of the

• individual twins in the particle. The evolution of multiply twinned morphologies has been traced back to a competition between surface and volume energy contributions, which vary with particle size. This can be understood by means of a phenomenological third order polynomial law which expresses the binding

• cluster can also be understood as an individual L11 ordering of the twins. The bulk L11 order is characterized by an alternation of close packed 3d and 5d layers along the space diagonal (in contrast to the layering along the c axis in L10). This is found in bulk only for CuPt [57]. The onion-ring

Preparation and characterization of supported magnetic nanoparticles prepared by reverse micelles

• Ulf Wiedwald,
• Luyang Han,
• Johannes Biskupek,
• Ute Kaiser and
• Paul Ziemann

Beilstein J. Nanotechnol. 2010, 1, 24–47, doi:10.3762/bjnano.1.5

• ]. To the best of our knowledge, this result has, so far, not been reproduced by other groups. In contrast, most reports find reduced anisotropies in L10 ordered NPs compared to their bulk counterpart [53], which mostly is ascribed to surface effects or defects and twins in the NP structure [47

• , twins or stacking faults while the NP in Figure 8(b) shows L10 order at the left as well as a strongly distorted region (right). The presence of possible crystal defects such as twin and stacking faults reducing the degree of chemical order and, as a consequence, leading to a reduced magnetic anisotropy

• , were easiest to see along the [101] direction. Figure 9 demonstrates that especially larger particles (8 nm) can exhibit twins (Figure 9(b)) and stacking faults (Figure 9(c)). Particles without defects, however, were also present (Figure 9(a)). The statistical analysis of in total 70 NPs (3 nm) shows