ICMCTF 2012! - CD-Lab Application Oriented Coating Development

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VxMo1-xN thin films with 0.3≤x≤1, as determined by EDX and RBS, were deposited on MgO(001) substrates by dual reactive magnetron sputter epitaxy (MSE) in a 5 mTorr Ar+N2 gas mixture. The substrate temperature was varied from 100 to 700 °C. For the entire composition range, at Ts = 700 °C, we obtain single-phase cubic-B1-structure VxMo1-xN as determined by XRD. Cross-sectional HR-TEM and SAED confirms the cubic VxMo1-xN solid solution viewed along both and zone axes. The lattice parameter varies from a = 4.149 Å for x = 0.8 to a = 4.167 Å for x = 0.4, increasing with increasing Mo content. High- resolution XRD reciprocal space mapping of a V0.4Mo0.6N film grown at 700 ºC shows that the film is relaxed with a = c = 4.167 Å. At temperatures between 500 and 300 °C, with x = 0.5, we obtained single phase B1 VxMo1-xN(001) films. The nanoindentation hardness H and elastic modulus E of the VxMo1-xN alloy films are H = 14.3 GPa and E = 286 GPa for x = 0.6, and H = 12.3 GPa and E = 243 GPa for x = 0.4. [1] D.G. Sangiovanni, L. Hultman, V. Chirita, Acta Mater 59 (2011) 2121- 2134 [2] H. Kindlund et al., ICMCTF 2011, Abstract #266 10:00am B7-1-7 Atomistic study of crack formation in strained thin films, A. Oila (Adrian.Oila@ncl.ac.uk), S.J. Bull, Newcastle University, UK We present the results of Kinetic Monte Carlo (KMC) studies on dislocation and crack formation in strained nanometre thick coatings. The Kinetic Monte Carlo (KMC) computer program developed (NUKIMOCS) enables atomistic simulation of the mechanical processes which occur at the nanoscale in thin films. The code performs off-lattice KMC calculations to determine the strain in a material at the atomic scale and how this changes with time. Off lattice KMC allows atoms to occupy any position in space as in a real atomic lattice with interaction between atoms defined by interatomic potentials. Therefore, both the elastic and kinetic properties of an off-lattice KMC model are entirely defined by the interatomic potential. The underlying physics of strain-induced microstructural evolution can therefore be presented accurately and on meaningful time and length scales. The parameters of the interatomic potentials have been determined by fitting the energy surface obtained from first principles calculations, the elastic constants and the coefficient of thermal expansion to the unit cell. Different initial and boundary conditions were applied in order to study the behaviour of defects such as vacancies and dislocations. The local relaxation process was performed after every 10 simulation steps within a radius of three interatomic distances from the location of the event. The energy barrier between two states - the activation energy - was calculated by the ‘frozen crystal approximation’. For energy minimisation we employed a limited-memory BFGS method. Our KMC modelling shows that an atomically smooth surface under tensile strain will spontaneously develop a surface roughness to minimise the energy of the system and crack nuclei can develop from the roughness profile generated. The most important relaxation processes are dislocation generation and propagation. 10:20am B7-1-8 Classical Molecular Dynamics Studies of Initial Nucleation Kinetics during TiN Thin Films Growth, D. Sangiovanni, D. Edström, V. Chirita (vio@ifm.liu.se), L. Hultman, Linköping University, Sweden, I. Petrov, J.E. Greene, University of Illinois at Urbana- Champaign, US Advancements in Modified Embedded Atom Method (MEAM) formalism present the opportunity to perform, previously not possible, realistic large scale classical Molecular Dynamics (MD) simulations of important model material systems such as TiN. As a preliminary step in achieving this goal, we report the first MD study of typical processes occurring during the initial nucleation stages of TiN thin film growth. We use an improved TiN MEAM parameterization, which reproduces the experimentally observed trends in the diffusion of single species (Ti, N), Ti-N dimers and TiN2 complexes, and correctly accounts for the all-important Ehrlich-Schwoebel (ES) stepedge barriers on most representative, (100) and (111), steps/surfaces for TiN growth. Simulations totaling hundreds of nanoseconds are carried out at 1000 K, in statistically independent runs of between 2 and 10 ns, and concentrate on the diffusion of Ti and N single adatoms, as well as Ti-N complexes, on the (001) surface and islands. Results show significant differences in terms of total migration distance and the diffusion mechanisms between different species. As it will be shown, on the (001) surface, Ti and N adatoms migrate via single and/or multiple jumps along different diffusion channels, with Ti recorded as the leading diffusion species. Diffusion mechanisms are observed to become considerably more complex for Ti-N dimers and TiN2 complexes. On islands, for single adatoms, the primary mechanism to overcome the ES step-edge barrier is that of push-out exchange with island edge-atoms. However, this situation changes for TiN2, case in which results point to hopping-over the island edge as the preferred pathway for descent on the terrace. We quantify the Tuesday Morning, April 24, 2012 28 events observed in terms of total migration distance and residence times on islands for each species studied, and discuss the potential effects of our findings on initial nucleation kinetics, which clearly affect TiN thin film growth modes. 10:40am B7-1-9 Do nitride alloys exhibit Vegard's-like linear behaviour?, D. Holec (david.holec@unileoben.ac.at), P.H. Mayrhofer, Montanuniversität Leoben, Austria Early transition metal nitrides (TMN) and their alloys with Al are widely used in various protective coatings due to their outstanding mechanical and thermal stability. The increasing demand on coating performance from the application-side often requires sophisticated designs of the protective thin films. The major routes in a knowledge-based materials selection and design are by architecture (e.g. use of multilayer or patterning) by alloying, and by the combination of these two. In the present paper we use Density Functional Theory (DFT) calculations to address a topic related mostly to alloying, i.e. to assess the extend of Vegard's-like linear behaviour of ternary TM-Al-N and TM-TM-N, and quaternary TM-TM-Al-N (TM=Sc, Ti, Zr, Nb, Ta, Hf) alloys. In particular, we will discuss the compositional dependence of lattice parameters, energies of formation, bulk moduli and elastic properties. As an example we will show that although some systems for various properties exhibit reasonably linear dependence on composition (e.g. lattice parameter of cubic Ti1–xAlxN), in general it is dangerous to blindly use the so-called „Vegard's rule“. A consequence of the non-linear dependence of the lattice constants on e.g., the driving force for decomposing the metastable c-TM-Al-N phases will be discussed. On another front, detailed calculations of single crystal elastic constants of ZrN-AlN system reveal that the elastic responce of the cubic ternary system is very similar to ZrN up to AlN mole fraction ~40%, only after which the elastic properties change drastically towards the AlN elastic behaviour. 11:00am B7-1-10 Toughness Enhancement in Transition Metal Nitride Thin Films by Alloying and Valence Electron Concentration Tuning, D. Sangiovanni, V. Chirita (vio@ifm.liu.se), L. Hultman, Linköping University, Sweden Enhanced toughness in hard and superhard thin films is a primary requirement for present day ceramic hard coatings, known to be prone to brittle failure during in-use conditions, in modern applications. Based on the successful approach and results obtained for TiN- and VN-based ternary thin films [1,2], we expand our Density Functional Theory (DFT) investigations to TiAlN-based quarternary thin films. (TiAl)1-xMxN thin films in the B1 structure, with 0.06 < x < 0.75, are obtained by alloying with M = V, Nb, Ta, Mo and W, and results show significant ductility enhancements, hence increased toughness, in these compounds. Importantly, these thin films are also predicted to be hard/superhard, with similar and/or increased hardness values, compared to TiAlN. For (TiAl)1xWxN these results have experimentally been confirmed recently [3]. The general, electronic mechanism responsible for the ductility increase is rooted in the enhanced occupancy of d-t2g metallic states, induced by the valence electrons of substitutional elements (V, Nb, Ta, Mo, W). This effect is more pronounced with increasing valence electron concentration (VEC), and, upon shearing, leads to the formation of a layered electronic structure, consisting of alternating layers of high and low charge density in the metallic sublattice. This unique electronic structure allows a selective response to tetragonal and trigonal deformation: if compressive/tensile stresses are applied, the structure responds in a “hard” manner by resisting deformation, while upon the application of shear stresses, the layered electronic arrangement is formed, bonding is changed accordingly, and the structure responds in a “ductile/tough” manner as dislocation glide along the {110} slip system becomes energetically favored [2]. The findings presented herein open new avenues for the synthesis of hard, yet tough, ceramic coatings, by tuning the VEC of alloying elements to optimize the hardness/toughness ratio in relevant applications. [1] D. G. Sangiovanni et. Al. Phys. Rev. B 81 (2010) 104107. [2] D. G. Sangiovanni et. Al. Acta Mater. 59 (2011) 2121. [3] T. Reeswinkel et. Al. Surf. Coat. Technol. 205 (2011) 4821. 11:20am B7-1-11 Bridging atomic structure with properties in III- Nitride heterostructures, Komninou (komnhnoy@auth.gr), Aristoteles University of Thessaloniki, Greece INVITED New III-Nitride technology involves 1 -, 2- and 3-dimensional (nanowires, quantum wells, quantum dots) nanostructures as the building blocks of emerging novel photonic and electronic device applications. This technology, although one of the most “environment-friendly” available in the market is still far from being mature and hence devices are far from their intrinsic limits. Much more research efforts are needed to address materials related issues which are the bottleneck against the rapid advances of these
emerging fields. State-of-the-art transmission electron microscopy (TEM) along with the associated spectroscopies comprise the key techniques for the structural characterisation of these heterostructured materials systems down to the atomic scale and it should be interactively combined with computational design and modeling of structures, defects and properties. Materials issues encountered by TEM involve: a) An atomic- scale investigation of interfacial and defect structures, b) Understanding of defect introduction mechanisms and related phenomena. C) Local strain field and chemistry d) Electronic structure of defects and interfaces. In this presentation, examples will be presented in which an hierarchical integrated multiscale framework is employed comprising high resolution TEM (HRTEM), quantitative HRTEM (qHRTEM), analytical methods provided in the scanning TEM (STEM) such as energy dispersive X-ray spectroscopy (EDX) and high-angle-annular-dark-field (HAADF) or Zcontrast imaging combined with computational modeling. Results of empirical interatomic potential simulations and density functional theory (DFT) calculations will illustrate modeling of the energetically favorable defect/interface structures and electronic properties. Image simulations using the resulting models for correlation with the corresponding experimental HRTEM images will be also shown. Acknowledgment: Support under the FP7 Project DOTSENSE (Grant No. STREP 224212) is gratefully acknowledged. Fundamentals and Technology of Multifunctional Thin Films: Towards Optoelectronic Device Applications Room: Tiki Pavilion - Session C2-3/F4-3 Thin Films for Photovoltaics and Active Devices: Synthesis and Characterization Moderator: T. Terasako, Graduate School of Science and Engineering, Ehime University, Japan, M. Cremona, Pontificia Universidade Católica do Rio de Janeiro, Brazil 8:00am C2-3/F4-3-1 The I-V transfer characteristics of a-IGZO TFTs deteriorated owing to the copper diffusion in the process of the source/drain metal, H.L. Chiu, Y.H. Tai (yhtai@mail.nctu.edu.tw), L.S. Chou, C.M. Li, National Chiao Tung University, Taiwan Abstract─ In this work, the influence of copper on amorphous type Indium-Gallium- Zinc-Oxide (a-IGZO) thin-film transistor’s (TFTs) transfer curve is studied. The source/drain of a-IGZO TFTs are made in the structures of Cu / Ti and Ti/Al/Ti. The ID-VG curves of those TFTs are compared and the results show that the copper deteriorates the performance of the TFTs. It is attributed to the presence of the copper in the channel region of the device, which is verified by SIMS analysis. A Cu-dipping experiment is conducted by dipping devices into the solution of CuSO4 and the deteriorated ID-VG curves are also observed.The simulation of IV curve's degradation is realized through ATLAS device simulator produced by Silvaco, Inc which helps us understand that what kind of trap Cu ions fromed in IGZO during the conventional BCE process used in a-Si TFT. 8:20am C2-3/F4-3-2 Light-accelerated instability mechanism depending on bias and environment in amorphous Indium-Gallium- Zinc-Oxide Thin Film Transistors, Y.C. Chen (oa_ccc@hotmail.com), National Sun Yat-Sen University, Taiwan The bias and environment dependence on the light-accelerated instability of amorphous indium-gallium-zinc-oxide thin film transistors is examined in this study. The experiment result shows the electrical characteristic degradation of devices is not monotonously relying on the charge trapping mechanism for different negative gate bias under illumination. It is also implicated the adsorbent gas species upon surrounding environment (atmosphere, oxygen, moisture and vacuum). During negative gate bias under illumination in oxygen or atmosphere ambient, the negative shift in electrical characteristic is suppressed comparing to the result in vacuum. Thus, a physical model is proposed for transiting dominant mechanisms from photon-created carrier trapping mechanism to adsorbed/desorbed gases phenomenon. 8:40am C2-3/F4-3-3 Suppressed Temperature-dependent Subthreshold Leakage Current of amorphous Indium-Gallium-Zinc-Oxide Thin Film Transistors by Nitrous Oxide Plasma Treatment, G.W. Chang (b922030049@gmail.com), National Chiao Tung University, Taiwan, Y.E. Syu, National Sun Yat-Sen University, Taiwan N2O plasma treatment suppressed the temperature-dependent sub-threshold leakage current of amorphous indium-gallium-zinc-oxide thin film transistors (a-IGZO TFTs). The transfer curve exhibits abnormal subthreshold leakage current at high temperature. The abnormal electrical properties are explained by the energy band diagrams at both forward and reverse sweep. Above 400K, the hole could be generated from trap-assisted transition and drift to the source side that induced the source barrier lowering. The source side barrier lowering enhances electrons injection from the source to channel and causes an apparent sub-threshold leakage current. This phenomenon only appears in the device without N2O plas ma treatment, but not in the device with N2O plasma treatment, which is experimentally verified. The results suggested that the density of states for a-IGZO with N2O plasma treatment is much lower than that for without plasma treatment. The N2O plasma treatment repairs the defect to suppressed temperature-dependent sub-threshold leakage current. 9:00am C2-3/F4-3-4 Investigating of Negative Bias Stress Induced Temperature-Dependence Degradation for InGaZnO TFTs under Dark and Light Illumination, M.C. Chen (iro926@gmail.com), T.C. Chang, S.Y. Huang, M.H. Wu, National Sun Yat-Sen University, Taiwan, K.H. Yang, University of Toronto, Canada, M.C. Yang, T.C. Chen, F.Y. Jian, National Sun Yat-Sen University, Taiwan The Negative Bias Stress (NBS) with varying temperature induce instability under dark and illumination environment was investigated in this study. The experiment result indicates that the tendency of negative threshold voltage (VT) shift increase gradually as the temperature increasing during negative bias temperature stress (NBTS) under dark. This phenomenon of electrical property imputes that the thermal disturbance induces the carriers released from weak bond between metal and oxygen in the IGZO film during the NBTS. In addition, the negative bias temperature stress under light illumination (NBTIS) exhibits unusual stretch-out of the subthreshold swing and obvious negative VT shift, which dependence of the temperature during NBTIS. The recovery characteristics exhibits the VT can be recovery to initial, but the unusual stretch-out of the subthershold swing (S.S) still exists. The stretch-out of the S.S is induced by the defect generated in the interface between gate insulator and active layer near the S/D region. On the other hand, the obvious negative VT shift is attributed to the hole trapping in the interface between gate insulator and active layer during NBTIS. Hence, the VT can be recovered to the initial state by the hole de-trapping. Moreover, this work also employs the capacitance-voltage measurement in variation frequency further clarify the mechanism of degradation behaviors. 9:20am C2-3/F4-3-5 Optimising OLED devices for solid state lighting applications using optical spectroscopy, P. Monkman (a.p.monkman@durham.ac.uk), Durham University, UK INVITED To fully understand the complex electrical and optical properties of an organic light emitting device, it has been critical to develop new tools to probe working devices, in this way we can capture the photophysics of excitons generated by charge recombination and their subsequent decay. Most important is the role of the 'non-emissive' triplet excitons which are the dominant exciton thus created. In my talk I will describe the various time resolved laser spectroscopies and electro-optic techniques we use and the key insights into the photophysics of OLEDs that we have discovered which have changed the way we understand these devices and point to new materials and device architectures for ever higher efficiencies. I shall focus on the role of triplet fusion, the process of light generation from two annihilating triplet excitons and how the triplet exciton population can generate between 15 to 37 % of the total electroluminescence output of a device without the use of phosphorescent dopants. This has very important ramifications for device lifetime as blue phosphorescent dopants place severe limitations of achievable lifetime and device performance. 10:00am C2-3/F4-3-7 New rare-earth quinolinate complexes for organic light-emitting devices, H. Camargo, M. Cremona (cremona@fis.puc-rio.br), Pontificia Universidade Católica do Rio de Janeiro, Brazil, T. Paolini, H. Brito, Universidade de São Paulo, Brazil The tris(8-hydroxyquinoline) aluminum Alq3 is one of the most famous and widely used organic material because of its thermal and morphological stability and its optical and electrical properties. Alq3 is used as an electron transporting layer, as well as emitting layer in organic light-emitting devices (OLEDs). The study of potential substitutes for this coordination compound plays an important role in organic electronics. In this work, the investigation on new rare-earth tetrakis quinolinate complexes presenting similar properties to that of Alq3 compound was performed. The 8hydroxyquinoline is commonly used as ligand because of its excellent 29 Tuesday Morning, April 24, 2012
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I C M C T F 2 0 1 2 INTERNATIONAL C
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TABLE OF CONTENTS Welcoming Remarks
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2012 ICMCTF SCHEDULE OF EVENTS DAY
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SYMPOSIUM A Coatings for Use at Hig
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Marco Cremona Pontificia Universida
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Exhibitor Keynote Lecture Tuesday,
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2011/12, discuss ideas and prioriti
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At the focus topic, from the experi
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2012 R.F. Bunshah Annual Award & IC
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ICMCTF 2012 Graduate Student Awards
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ICMCTF 2012 thanks Plansee for thei
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ICMCTF 2012 thanks AJA Internationa
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ICMCTF 2012 thanks CemeCon for thei
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ICMCTF 2012 Short Courses April 22
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ICMCTF 2012 Planning Grid We provid
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Key to Session/Paper Numbers A Coat
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Monday Morning, April 23, 2012 Fund
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New Horizons in Coatings and Thin F
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Fundamentals and Technology of Mult
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Advanced Characterization of Coatin
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Hard Coatings and Vapor Deposition
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Tribology & Mechanical Behavior of
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Hard Coatings and Vapor Deposition
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Coatings for Use at High Temperatur
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Applications, Manufacturing, and Eq
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Wednesday Afternoon, April 25, 2012
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Thursday Afternoon Poster Sessions
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Free Caricatures & Massages!! E-1 V
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ICMCTF 2012 EXHIBIT HALL Internatio
Page 77 and 78: I C M C T F 2012 S P O N S O R S Bo
Page 79 and 80: All in Good Measure A 24 µm scan o
Page 81 and 82: Call For Abstracts Deadline: MAY 2,
Page 83: CC800 ® /9 HIPIMS true integration
Page 86: Exhibit Hall Reception - Atlas Ball
Page 89: Kaufman & Robinson announces their
Page 93 and 94: Miba Coating Group is the specialis
Page 95 and 96: PLANSEE SE, 6600 Reutte, Austria, T
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Page 101 and 102: Plenary Talk Room: Golden Ballroom
Page 103 and 104: content. Analyses of the oxidised c
Page 105 and 106: - The control on the gradient in re
Page 107 and 108: μ = 0.4 to μ = 0.9). On the other
Page 109 and 110: Hard Coatings and Vapor Deposition
Page 111 and 112: application tests the ta-C coated d
Page 113 and 114: 4:10pm C2-2/F4-2-10 Investigation o
Page 115 and 116: process with surfactant on WO3/ITO
Page 117 and 118: is already reported. To further com
Page 119 and 120: conditions. The details of the comp
Page 121 and 122: esidual stress and to the Poisson
Page 123 and 124: Coatings for Use at High Temperatur
Page 125 and 126: eactive gases with the target mater
Page 127: Hard Coatings and Vapor Deposition
Page 131 and 132: transparent conducting layers. Howe
Page 133 and 134: methods provide similar carrier den
Page 135 and 136: of AISI 52100 steels by developing
Page 137 and 138: deposition based on high power puls
Page 141 and 142: coatings removed from the aluminum
Page 143 and 144: spectroscopy varies from 25 at% to
Page 145 and 146: This article describes how to use s
Page 147 and 148: een demonstrated both theoretically
Page 149 and 150: Furthermore, the silane coupling ag
Page 151 and 152: 10:40am A1-1-9 High temperature oxi
Page 153 and 154: 10:40am B4-2-10 Understanding the d
Page 155 and 156: 11:00am B5-1-10 Hard nanocrystallin
Page 157 and 158: * Sandia National Laboratories is a
Page 159 and 160: fluidized bed of tin, zinc and alum
Page 163 and 164: mechanical and chemical properties.
Page 165 and 166: duration for super-low friction see
Page 167 and 168: stainless steel DIN X42Cr13 surface
Page 169 and 170: 2:30pm TS1-1-3 Surface engineering
Page 173 and 174: Hard Coatings and Vapor Deposition
Page 175 and 176: X-ray diffraction patterns of the Z
Page 177 and 178: 11:20am B6-1-11 Direct current magn
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loading situations could help to ob
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Energetic Materials and Micro-Struc
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The present work was supported by t
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silica-based hydrophilic coatings i
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extent depending on the actual grow
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[1] F. Tasnádi, B. Alling, C. Hög
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eproducibility of the preparation o
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showed by the uncoated 4140 steel s
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polarization resistance and corrosi
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thin films in which a multiscale mo
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centers, ascribed to conduction ele
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BP-26 Characterization of laser abl
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BP-38 Stress signature of an amorph
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simultaneously optimize materials p
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CP-17 Effects of UV Light Treatment
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amorphous structure with a smooth s
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addition, it was observed that the
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EP-5 The effective Indenter concept
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the substrates directly or after ra
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as-grown films using textured Si as
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proposed memory device exhibits exc
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FP-24 Effect of hydrogen addition o
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oxide obtained was correlated to th
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Post Deadline Discoveries and Innov
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chemical bonds have also been achie
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9:40am B3-1-6 Compressive stress ge
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10:20am D2-1-8 Corrosion Resistance
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property combination is attractive
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PVD is a challenging task. The pres
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Chang, G.W.: C2-3/F4-3-3, 29; GP-3,
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Huang, K.H.: BP-33, 102 Huang, P.H.
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Moody, N.R.: F6-1-1, 7 Moon, S.: D1
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Szeremley, D.: G3-1-7, 68 Szesz, E.
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NOTES 145
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Description of Research Highlights:
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their presentations in order to eva
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NOTES 151
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153
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