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“High energy X-ray powder diffraction for the imaging of (hidden) paintings”. de Nolf W, Dik J, van der Snickt G, Wallert A, Janssens K, Journal of analytical atomic spectrometry 26, 910 (2011). http://doi.org/10.1039/C0JA00255K
Abstract: Over the past few years a number of innovative imaging techniques have been introduced for the visualization of hidden paint layers in Old Master Paintings. These include X-ray fluorescence scanning, TeraHertz imaging, optical coherence tomography and other acoustics-based forms of visualization. All of these techniques are usually a trade-off between their penetrative capability on the one side and their analytical precision in terms of spatial resolution and material identification on the other. Here, we present the first-time use of High-Energy X-ray Powder Diffraction imaging (HE-XRPD) in the study of hidden layers in paintings. As an imaging tool, it combines high-depth sensitivity with fingerprint identification of most inorganic painting materials. The potential as well as some limitations of this technique are demonstrated using model paintings as well as an authentic 16th century painting.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Impact Factor: 3.379
Times cited: 34
DOI: 10.1039/C0JA00255K
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“High field magnetotransport in a Ga0.8In0.2As quantum well with a parallel δ-layer”. van der Burgt M, Karavolas VC, Peeters FM, Singleton J, Nicholas RJ, Herlach F, Harris JJ, van Hove M, Borghs G, , 588 (1995)
Keywords: P3 Proceeding; Condensed Matter Theory (CMT)
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“High field transport in high carrier density GaAs/Ga0.8In0.2As/Ga0.75Al0.25As heterostructures”. van der Burgt M, van Esch A, Peeters FM, van Hove M, Borghs G, Herlach F, Physica: B : condensed matter 184, 211 (1993). http://doi.org/10.1016/0921-4526(93)90351-6
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.319
Times cited: 4
DOI: 10.1016/0921-4526(93)90351-6
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“High harmonic generation from spin resonance fluorescence”. Nogaret A, Samardak A, Peeters F, Physica. E: Low-dimensional systems and nanostructures 40, 1223 (2008). http://doi.org/10.1016/j.physe.2007.08.038
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.221
Times cited: 1
DOI: 10.1016/j.physe.2007.08.038
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“High magnetic ordering temperature in the perovskites Sr4-xLaxFe3ReO12 (x=0.0, 1.0, 2.0)”. Retuerto M, Li MR, Go YB, Ignatov A, Croft M, Ramanujachary KV, Herber RH, Nowik I, Hodges JP, Dachraoui W, Hadermann J, Greenblatt M;, Journal of solid state chemistry 194, 48 (2012). http://doi.org/10.1016/j.jssc.2012.06.031
Abstract: A series of perovskites Sr4−xLaxFe3ReO12 (x=0.0, 1.0, 2.0) has been prepared by wet chemistry methods. The structure analyses by powder X-ray and neutron diffraction and electron microscopy show that these compounds adopt simple perovskite structures without cation ordering over the B sites: tetragonal (I4/mcm) for x=0.0 and 1.0 and orthorhombic (Pbmn) for x=2.0. The oxidation states of the cations in the compound with x=0.0 appear to be Fe3+/4+ and Re7+ and decrease for both with La substitution as evidenced by X-ray absorption spectroscopy. All the compounds are antiferromagnetically ordered above room temperature, as demonstrated by Mössbauer spectroscopy and the magnetic structures, which were determined by powder neutron diffraction. The substitution of Sr by La strongly affects the magnetic properties with an increase of TN up to ∼750 K.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.299
Times cited: 9
DOI: 10.1016/j.jssc.2012.06.031
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“High performance piezotronic spin transistors using molybdenum disulfide nanoribbon”. Yan XF, Chen Q, Li LL, Guo HZ, Peng JZ, Peeters FM, Nano Energy 75, 104953 (2020). http://doi.org/10.1016/J.NANOEN.2020.104953
Abstract: Two-dimensional (2D) materials are promising candidates for atomic-scale piezotronics and piezophototronics. Quantum edge states show fascinating fundamental physics such as nontrivial topological behavior and hold promising practical applications for low-power electronic devices. Here, using the tight-binding approach and quantum transport simulations, we investigate the piezotronic effect on the spin polarization of edge states in a zigzag-terminated monolayer MoS2 nanoribbon. We find that the strain-induced piezoelectric potential induces a phase transition of edge states from metal to semiconductor. However, in the presence of exchange field, edge states become semi-metallic with significant spin splitting and polarization that can be tuned by external strain. We show that quantum transport conductance exhibits a 100% spin polarization over a wide range of strain magnitudes. This effect is used in a propose prototype of piezotronic spin transistor. Our results provide a fundamental understanding of the piezotronic effect on edge states in zigzag monolayer MoS2 nanoribbons and are relevant for designing high-performance piezotronic spin devices.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 17.6
Times cited: 20
DOI: 10.1016/J.NANOEN.2020.104953
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“High precision determination of the elastic strain of InGaN/GaN multiple quantum wells”. Wu MF, Zhou S, Yao S, Zhao Q, Vantomme A, van Daele B, Piscopiello E, Van Tendeloo G, Tong YZ, Yang ZJ, Yu TJ, Zhang GY, Journal of vacuum science and technology: B: microelectronics and nanometer structures 22, 920 (2004). http://doi.org/10.1116/1.1715085
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 15
DOI: 10.1116/1.1715085
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“High precision measurements of atom column positions using model-based exit wave reconstruction”. de Backer A, Van Aert S, van Dyck D, Ultramicroscopy 111, 1475 (2011). http://doi.org/10.1016/j.ultramic.2011.07.002
Abstract: In this paper, it has been investigated how to measure atom column positions as accurately and precisely as possible using a focal series of images. In theory, it is expected that the precision would considerably improve using a maximum likelihood estimator based on the full series of focal images. As such, the theoretical lower bound on the variances of the unknown atom column positions can be attained. However, this approach is numerically demanding. Therefore, maximum likelihood estimation has been compared with the results obtained by fitting a model to a reconstructed exit wave rather than to the full series of focal images. Hence, a real space model-based exit wave reconstruction technique based on the channelling theory is introduced. Simulations show that the reconstructed complex exit wave contains the same amount of information concerning the atom column positions as the full series of focal images. Only for thin samples, which act as weak phase objects, this information can be retrieved from the phase of the reconstructed complex exit wave.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab
Impact Factor: 2.843
Times cited: 8
DOI: 10.1016/j.ultramic.2011.07.002
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“High pressure limiting forms of the zero-temperature equations of state of Ta and Pu from relativistic Thomas-Fermi theory”. Leys FE, March NH, Lamoen D, Physical Review B 67, 064109 (2003). http://doi.org/10.1103/PhysRevB.67.064109
Keywords: A1 Journal article; Electron Microscopy for Materials Science (EMAT);
Impact Factor: 3.836
Times cited: 1
DOI: 10.1103/PhysRevB.67.064109
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“High pulse area undamping of Rabi oscillations in quantum dots coupled to phonons”. Vagov A, Croitoru MD, Axt VM, Kuhn T, Peeters FM, Physica status solidi B –, Basic solid state physics 243, 2233 (2006). http://doi.org/10.1002/pssb.200668029
Keywords: A1 Journal article; Condensed Matter Theory (CMT); Electron microscopy for materials research (EMAT)
Impact Factor: 1.674
Times cited: 16
DOI: 10.1002/pssb.200668029
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“High reflective mirrors for in-vessel applications in ITER”. Razdobarin AG, Mukhin EE, Semenov VV, YuTolstyakov S, Kochergin MM, Kurskiev GS, Podushnikova KA, Kirilenko DA, Sitnikova AA, Gorodetsky АЕ, Bukhovets VL, Zalavutdinov RK, Zakharov АP, Arkhipov II, Voitsenya VS, Bondarenko VN, Konovalov VG, Ryzhkov IV;, Nuclear instruments and methods in physics research : A: accelerators, spectrometers, detectors and associated equipment 623, 809 (2010). http://doi.org/10.1016/j.nima.2010.04.047
Abstract: The structure and surface morphology of aluminum and silver mirrors covered with protective dielectric oxide layer were studied by means of TEM and SEM. The presence of needle-like pores throughout the thickness of the ZrO(2) film and bubble-like pores in Al(2)O(3) was observed. The test for resistivity to deuterium ion bombardment shows that the exposition to a fluence of similar to 2 x 10(20) ions/cm(2) with the ion energy of 40-50 eV results in appearance of blisters on the surface of mirrors covered wit h Al(2)O(3). For the mirrors protected with ZrO(2) no noticeable changes in surface morphology and reflectivity were found even after order of magnitude higher ion fluence. The effect of different porous structures on blistering phenomena is discussed. (C) 2010 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 1.362
Times cited: 4
DOI: 10.1016/j.nima.2010.04.047
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“High resolution electron microscopic study of Ba7Sc6Al2O19 and related phases”. Shpanchenko RV, Nistor L, Van Tendeloo G, Amelinckx S, Antipov EV, Kovba LM, Journal of solid state chemistry 113, 193 (1994). http://doi.org/10.1006/jssc.1994.1359
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.133
Times cited: 3
DOI: 10.1006/jssc.1994.1359
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“High resolution electron microscopy and electron spin resonance studies on cubic boron nitride crystals made by high-pressure/high-temperature synthesis”. Nistor L, Nistor SV, Dincã, G, van Landuyt J, Schoemaker D, Copaciu V, Georgeoni P, Arnici N, Diamonds an related materials 8, 738 (1999). http://doi.org/10.1016/S0925-9635(98)00282-9
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.561
Times cited: 7
DOI: 10.1016/S0925-9635(98)00282-9
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“High resolution electron microscopy and X-ray photoelectron spectroscopy studies of heteroepitaxial SixGe1-x alloys produced through laser induced processing”. Frangis N, van Landuyt J, Lartiprete R, Martelli S, Borsella E, Chiussi S, Castro J, Leon B, Applied physics letters 72, 2877 (1998). http://doi.org/10.1063/1.121487
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.411
Times cited: 16
DOI: 10.1063/1.121487
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“High resolution electron microscopy for materials”. van Landuyt J Eurem 92, Granada, page 23 (1992).
Keywords: H3 Book chapter; Electron microscopy for materials research (EMAT)
Times cited: 7
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“High resolution electron microscopy from imaging towards measuring”. Van Aert S, den Dekker AJ, van den Bos A, Van Dyck D ... IEEE International Instrumentation and Measurement Technology Conference
T2 – Rediscovering measurement in the age of informatics : proceedings of the 18th IEEE Instrumentation and Measurement Technology Conference (IMTC), 2001: vol 3. Ieee, page 2081 (2001).
Keywords: H2 Book chapter; Electron microscopy for materials research (EMAT); Vision lab
DOI: 10.1109/IMTC.2001.929564
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“High resolution electron microscopy in materials research”. Van Tendeloo G, Journal of materials chemistry 8, 797 (1998). http://doi.org/10.1039/a708240a
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 8
DOI: 10.1039/a708240a
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“High resolution electron microscopy of recent high Tc superconductors”. Van Tendeloo G, European Crystallographic Meeting 15, 20 (1994)
Keywords: P3 Proceeding; Electron microscopy for materials research (EMAT)
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“High resolution electron microscopy study of molecular beam epitaxy grown CoSi2/Si1-xGex/Si(100) heterostructurs”. Buschmann V, Rodewald M, Fuess H, Van Tendeloo G, Schäffer C, Journal of applied physics 85, 2119 (1999). http://doi.org/10.1063/1.369512
Abstract: Two CoSi2/Si1-xGex/Si(100) heterostructures, with different Ge content, made by molecular beam epitaxy are characterized by high resolution electron microscopy. In general, the interface between the CoSi2 thin film and the Si1-xGex layer is of a high structural quality and the strained Si1-xGex layer exhibits few defects. For both samples, different interface structures are present, although the dominant interfacial configuration is similar to the unreconstructed interface present at the CoSi2/Si(100) interface. Only occasionally (2x1) reconstructed interface regions are found which are just a few nanometers in length. Phenomena such as Ge segregation and the introduction of defects are also observed in the Si1-xGex layer. We attribute the minimal presence of the reconstructed interface to both the (2x8):Si1-xGex(100) surface reconstruction and the Ge segregation that takes place. (C) 1999 American Institute of Physics. [S0021-8979(99)02104-0].
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.068
Times cited: 6
DOI: 10.1063/1.369512
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“High resolution electron tomography”. Bals S, Van Aert S, Van Tendeloo G, Current opinion in solid state and materials science 17, 107 (2013). http://doi.org/10.1016/j.cossms.2013.03.001
Abstract: Reaching atomic resolution in 3D has been the ultimate goal in the field of electron tomography for many years. Significant progress, both on the theoretical as well as the experimental side has recently resulted in several exciting examples demonstrating the ability to visualise atoms in 3D. In this paper, we will review the different steps that have pushed the resolution in 3D to the atomic level. A broad range of methodologies and practical examples together with their impact on materials science will be discussed. Finally, we will provide an outlook and will describe future challenges in the field of high resolution electron tomography.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.938
Times cited: 24
DOI: 10.1016/j.cossms.2013.03.001
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“High resolution mapping of surface reduction in ceria nanoparticles”. Turner S, Lazar S, Freitag B, Egoavil R, Verbeeck J, Put S, Strauven Y, Van Tendeloo G, Nanoscale 3, 3385 (2011). http://doi.org/10.1039/c1nr10510h
Abstract: Surface reduction of ceria nano octahedra with predominant {111} and {100} type surfaces is studied using a combination of aberration-corrected Transmission Electron Microscopy (TEM) and spatially resolved electron energy-loss spectroscopy (EELS) at high energy resolution and atomic spatial resolution. The valency of cerium ions at the surface of the nanoparticles is mapped using the fine structure of the Ce M4,5 edge as a fingerprint. The valency of the surface cerium ions is found to change from 4+ to 3+ owing to oxygen deficiency (vacancies) close to the surface. The thickness of this Ce3+ shell is measured using atomic-resolution Scanning Transmission Electron Microscopy (STEM)-EELS mapping over a {111} surface (the predominant facet for this ceria morphology), {111} type surface island steps and {100} terminating planes. For the {111} facets and for {111} surface islands, the reduction shell is found to extend over a single fully reduced surface plane and 12 underlying mixed valency planes. For the {100} facets the reduction shell extends over a larger area of 56 oxygen vacancy-rich planes. This finding provides a plausible explanation for the higher catalytic activity of the {100} surface facets in ceria.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 7.367
Times cited: 127
DOI: 10.1039/c1nr10510h
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“High resolution micro-XRF maps of iron oxides inside sensory dendrites of putative avian magnetoreceptors”. Falkenberg G, Fleissner GE, Fleissner GUE, Schuchardt K, Kühbacher M, Chalmin E, Janssens K, Journal of physics : conference series 186, 012084 (2009). http://doi.org/10.1088/1742-6596/186/1/012084
Abstract: Iron mineral containing sensory dendrites in the inner lining of the upper beak of homing pigeons [1] and various bird species [2] are the first candidate structures for an avian magnetic field receptor. A new concept of magnetoreception [3, 4] is based on detailed ultra-structural optical and electron microscopy analyses in combination with synchrotron radiation microscopic X-ray fluorescence analysis (micro-XRF) and microscopic X-ray absorption near edge structures (micro-XANES). Several behavioral experiments [5, 6] and first mathematical simulations [6] affirm our avian magnetoreceptor model. The iron minerals inside the dendrites are housed in three different subcellular compartments (bullets, platelets, vesicles), which could be clearly resolved and identified by electron microscopy on ultrathin sections [1, 3]. Micro-XRF and micro-XANES data obtained at HASYLAB beamline L added information about the elemental distribution and Fe speciation [3], but are averaged over the complete dendrite due to limited spatial resolution. Here we present recently performed micro-XRF maps with sub-micrometer resolution (ESRF ID21), which reveal for the first time subcellular structural information from almost bulk-like dendrite sample material. Due to the thickness of 30 μm the microarchitecture of the dendrites can be considered as undisturbed and artefacts introduced by sectioning might be widely reduced.
Keywords: A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation)
Times cited: 2
DOI: 10.1088/1742-6596/186/1/012084
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“High resolution neutron and X-ray diffraction studies as a function of temperature and electric field of the ferroelectric phase transition of RDP”. Mattauch S, Heger G, Michel KH, Crystal research and technology 39, 1027 (2004). http://doi.org/10.1002/crat.200410289
Abstract: Neutron and high resolution X-ray diffraction investigations on perfect single crystals of RbH2PO4 (RDP), a hydrogen bonded ferroelectric of KDP type are reported. The results of crystal structure analysis from diffraction data, below and above the paraelectric – ferroelectric phase transition, support a disorder – order character Of [PO4H2](-)-groups. The tetragonal symmetry of the paraelectric phase with the double well potential of the hydrogen atoms obtained by diffraction, results simply from a time-space average of orthorhombic symmetry. According to the group – subgroup relation between the tetragonal space group 142d and the orthorhombic Fdd2 a short range order of ferroelectric clusters in the tetragonal phase is observed. With decreasing temperature the ferroelectric clusters increase and the long range interaction between their local polarisation vectors leads to the formation of lamellar ferroelectric domains with alternating polarisation directions at T-C = 147 K. From the high resolution X-ray data it is concluded that below T-C the ferroelastic strain in the (a,b)-plane leads to micro-angle grain boundaries at the domain walls. The tilt angle is enhanced by an applied electric field parallel to the ferroelectric axis. The resulting dislocations at the domain walls persist in the paraelectric phase leading to a memory effect for the arrangement of twin lamellae. With increased electric field the phase transition temperature T-C is decreased.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1
Times cited: 12
DOI: 10.1002/crat.200410289
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“High resolution TEM observation of in situ colloid formation in CaF2 crystals”. Teodorescu VS, Nistor LC, van Landuyt J, Materials science forum 239-241, 671 (1997)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 3
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“High resolution TEM study of Ni4Ti3 precipitates in austenitic Ni51Ti49”. Tirry W, Schryvers D, Materials science and engineering: part A: structural materials: properties, microstructure and processing 378, 157 (2004). http://doi.org/10.1016/j.msea.2003.10.336
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.094
Times cited: 19
DOI: 10.1016/j.msea.2003.10.336
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“High resolution transmission electron microscopy characterization of fcc ->, 9R transformation in nanocrystalline palladium films due to hydriding”. Amin-Ahmadi B, Idrissi H, Delmelle R, Pardoen T, Proost J, Schryvers D, Applied physics letters 102, 071911 (2013). http://doi.org/10.1063/1.4793512
Abstract: Sputtered nanocrystalline palladium thin films with nanoscale growth twins have been subjected to hydriding cycles. The evolution of the twin boundaries has been investigated using high resolution transmission electron microscopy. Surprisingly, the Sigma 3{112} incoherent twin boundaries dissociate after hydriding into two phase boundaries bounding a 9R phase. This phase which corresponds to single stacking faults located every three {111} planes in the fcc Pd structure was not expected because of the high stacking fault energy of Pd. This observation is connected to the influence of the Hydrogen on the stacking fault energy of palladium and the high compressive stresses building up during hydriding. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4793512]
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.411
Times cited: 14
DOI: 10.1063/1.4793512
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“High resolution transmission electron microscopy study of nanoscale Ni-rich Ni-Al films evaporated onto NaCl and KCl”. Yandouzi M, Toth L, Schryvers D, Nanostructured materials 10, 99 (1998). http://doi.org/10.1016/S0965-9773(98)00025-7
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Times cited: 2
DOI: 10.1016/S0965-9773(98)00025-7
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“High strength-ductility of thin nanocrystalline palladium films with nanoscale twins : on-chip testing and grain aggregate model”. Colla M-S, Wang B, Idrissi H, Schryvers D, Raskin J-P, Pardoen T, Acta materialia 60, 1795 (2012). http://doi.org/10.1016/j.actamat.2011.11.054
Abstract: The mechanical behaviour of thin nanocrystalline palladium films with an ∼30 nm in plane grain size has been characterized on chip under uniaxial tension. The films exhibit a large strain hardening capacity and a significant increase in the strength with decreasing thickness. Transmission electron microscopy has revealed the presence of a moderate density of growth nanotwins interacting with dislocations. A semi-analytical grain aggregate model is proposed to investigate the impact of different contributions to the flow behaviour, involving the effect of twins, of grain size and of the presence of a thin surface layer. This model provides guidelines to optimizing the strength/ductility ratio of the films.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 5.301
Times cited: 38
DOI: 10.1016/j.actamat.2011.11.054
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“High temperature rise dominated cracking mechanisms in ultra-ductile and tough titanium alloy”. Choisez L, Ding L, Marteleur M, Idrissi H, Pardoen T, Jacques PJ, Nature Communications 11, 2110 (2020). http://doi.org/10.1038/S41467-020-15772-1
Abstract: Extensive use of titanium alloys is partly hindered by a lack of ductility, strain hardening, and fracture toughness. Recently, several beta -metastable titanium alloys were designed to simultaneously activate both transformation-induced plasticity and twinning-induced plasticity effects, resulting in significant improvements to their strain hardening capacity and resistance to plastic localization. Here, we report an ultra-large fracture resistance in a Ti-12Mo alloy (wt.%), that results from a high resistance to damage nucleation, with an unexpected fracture phenomenology under quasi-static loading. Necking develops at a large uniform true strain of 0.3 while fracture initiates at a true fracture strain of 1.0 by intense through-thickness shear within a thin localized shear band. Transmission electron microscopy reveals that dynamic recrystallization occurs in this band, while local partial melting is observed on the fracture surface. Shear band temperatures of 1250-2450 degrees C are estimated by the fusible coating method. The reported high ductility combined to the unconventional fracture process opens alternative avenues toward Ti alloys toughening. Specific titanium alloys combine transformation-induced plasticity and twinning-induced plasticity for improved work hardening. Here, the authors show that these alloys also have an ultra-large fracture resistance and an unexpected fracture mechanism via dynamic recrystallization and local melting in a deformation band.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 16.6
Times cited: 1
DOI: 10.1038/S41467-020-15772-1
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“High thermoelectric figure of merit in p-type Mg₃Si₂Te₆: role of multi-valley bands and high anharmonicity”. Pandey T, Peeters FM, Milošević, MV, Journal of materials chemistry C : materials for optical and electronic devices 11, 11185 (2023). http://doi.org/10.1039/D3TC02169F
Abstract: Silicon-based materials are attractive for thermoelectric applications due to their thermal stability, chemical inertness, and natural abundance of silicon. Here, using a combination of first-principles and Boltzmann transport calculations we report the thermoelectric properties of the recently synthesized compound Mg3Si2Te6. Our analysis reveals that Mg3Si2Te6 is a direct bandgap semiconductor with a bandgap of 1.6 eV. The combination of heavy and light valence bands, along with a high valley degeneracy, results in a large power factor under p-type doping. We also find that Mg is weakly bonded both within and between the layers, leading to low phonon group velocities. The vibrations of the Mg atoms are localized and make a significant contribution to phonon-phonon scattering. This high anharmonicity, coupled with low phonon group velocity, results in a low lattice thermal conductivity of & kappa;(l) = 0.5 W m(-1) K-1 at room temperature, along the cross-plane direction. Combining excellent electronic transport properties and low & kappa;(l), p-type Mg3Si2Te6 achieves figure-of-merit (zT) values greater than 1 at temperatures above 600 K. Specifically, a zT of 2.0 is found at 900 K along the cross-plane direction. Our findings highlight the importance of structural complexity and chemical bonding in electronic and phonon transport, providing guiding insights for further design of Si-based thermoelectrics.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 6.4
Times cited: 1
DOI: 10.1039/D3TC02169F
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