Materials Chain International Conference 2018

The second Materials Chain International Conference, MCIC 2018, took place from November 12 to November 14 2018 in Bochum, Germany.

The conference highlighted recent trends in materials science and production technology by giving insight into current top-class research and future prospects in this area. It functioned as a platform for connecting materials research across borders and boundaries – covering the complete materials chain from basic research on materials to applied technologies and from the fundamental description of materials on the atomic scale to the properties of technical components and their manufacturing.

Topics and sessions

Key research topics addressed by MCIC 2018 comprised Materials Discovery, Functional Materials and Coatings, Materials for Energy Conversion, Martensitic Transformations, Computational Materials Design, Electronic and Atomistic Simulations, Micromechanical Modelling, Characterizing and Understanding Complex Structures, Microscopy from Atoms to Microstructure, Catalysis and Electrochemistry, and Enhanced Processing.

These topics were adressed in 11 sessions organized within the four core research areas of the Materials Chain:

  • Functional and Structural Characterization,
  • Modelling and Simulation,
  • Processing and Synthesis and
  • Production Engineering.

12 leading international guest speakers presented their current research in materials science and technology at MCIC 2018.

International guest speakers at MCIC 2018:

Functional and Structural Characterization:
Dr Robert Kostecki, Lawrence Berkeley National Laboratory, USA
Professor Michael Moody, University of Oxford, UK
Professor Aaron Stebner, Colorado School of Mines, Golden, USA

Modelling and Simulation:
Professor Esteban Busso, Visiting Professor at Imperial College London, UK
Professor Stefano Curtarolo, Duke University, Durham, USA
Professor Olle Eriksson, Uppsala University, Sweden

Processing and Synthesis:
Professor Evelyn Hu, Harvard, Cambridge, USA
Professor Olli Ikkala, Aalto University, Finland
Professor Jeffrey Snyder, Northwestern, Evanston, USA
Professor Ichiro Takeuchi, University of Maryland, College Park, USA

Production Engineering:
Professor Niels Bay, Technical University Denmark, Copenhagen, Denmark
Professor Hans-Jürgen Maier, Leibniz Universität Hannover, Germany


Monday, 12th November 2018
10:00 a.m. – 12:00Registration
12:15 – 12:30 p.m.Introduction on behalf of the Materials Chain by the Directors of the Materials Chain
Session 1 Processing and Synthesis: Materials Discovery (Chair: A. Lorke)
12:30 – 1:05 p.m.E. Hu (Harvard University): Where imperfections lead to opportunity: Points defects in SiC with photonic and spin applications
1:05 – 1:40 p.m.I. Takeuchi (University of Maryland): Combinatorial experimentation and machine learning for materials discovery
1:40 – 1:55 p.m.A. Ludwig (Ruhr-University Bochum): Combinatorial and high-throughput methods for the discovery and investigation of novel materials
1:55 – 2:30 p.m.Coffee break
Session 2 Functional and Structural Characterization: Martensitic Transformations (Chair: G. Eggeler)
2:30 – 3:05 p.m.A. Stebner (Colorado School of Mines): Studying the micromechanics of martensitic phase transformations using high energy diffraction microscopy
3:05 – 3:40 p.m.H. Maier (Leibniz University): Microstructure-processing-property relationships in high-temperature shape memory alloys
3:40 – 3:55 p.m.J. Frenzel (Ruhr-University Bochum): Optimizing Ni-Ti for ferroic cooling
3:55 – 4:30 p.m.Coffee break
Session 3 Modelling and Simulation: Computational Materials Design (Chair: R. Drautz)
4:30 – 5:05 p.m.S. Curtarolo (Duke University): High-entropy high-hardness metal carbides discovered by entropy descriptors
5:05 – 5:20 p.m.Y. Lysogorskiy (ICAMS, Ruhr-University Bochum): Data-driven methods in materials modeling
5:20 – 5:35 p.m.F. Varnik (ICAMS, Ruhr University Bochum): Chemo-mechanical coupling effects in shape memory polymers: Molecular dynamics simulations versus experiments
5:35 – 5:50 p.m.V. Mohles (ICAMS, Ruhr-University Bochum): Simulations of the anisotropy effects of interface energies
6:00 p.m. – open endPoster Session with drinks and snacks
Tuesday, 13th November 2018
Session 4 Processing and Synthesis: Functional Materials and Coatings (Chair: M. Behrens)
9:00 – 9:35 a.m.O. Ikkala (Aalto University): Self-assemblies bridging the length scales for biomimetic and functional materials
9:35 – 9:50 a.m.A. Gröschel (University of Duisburg Essen): Photonic liquids
9:50 – 10:05 a.m.A. Rosenhahn (Ruhr-University Bochum): Designing fouling release coatings for marine applications
10:05 – 10:20 a.m.J. Gutmann (University of Duisburg-Essen): Beyond PEO - Lubricant infused surfaces as next generation antifouling surfaces
10:20 – 11:00 a.m.Coffee break
Session 5 Modelling and Simulation: Electronic and Atomistic Simulations (Chair: H. Wende)
11:00 – 11:35 a.m.O. Eriksson (Uppsala University): Theoretical modeling of materials
11:35 – 11:50 a.m.R. Pentcheva (University of Duisburg-Essen): Tailoring oxide surfaces and interfaces for energy conversion applications
11:50 – 12:05 p.m.T. Hickel (Max-Planck-Institut für Eisenforschung): Ab initio design strategies for NiMn-based magnetocaloric materials
12:05 – 12:20 p.m.A. Grünebohm (University of Duisburg-Essen): Optimizing the electrocaloric effect by ab initio based simulations
12:20 – 2:00 p.m.Lunch
Session 6 Processing and Synthesis: Materials for Energy Conversion (Chair: R. Schmechel)
2:00 – 2:35 p.m.J. Snyder (Northwestern University): Engineering thermal and electrical interfaces and grain boundaries in thermoelectric materials
2:35 – 2:50 p.m.H. Wiggers (CENIDE and University of Duisburg-Essen): Silicon based hybrid materials for lithium-ion batteries: Synthesis, processing and characterization
2:50 – 3:05 p.m.S. Schulz (University of Duisburg-Essen): Synthesis of nanoscale tetradymite-type thermoelectrics
3:05 – 3:20 p.m.J. Morbec (University of Duisburg-Essen): Simulating realistic heterostructures of group-III monochalcogenides: commensurability versus incommensurability and the role of the dielectric screening
3:20 – 4:00 p.m.Coffee break
Session 7 Functional and Structural Characterization: Understanding Complex Structures (Chair: C. Schulz)
4:00 – 4:35 p.m.R. Kostecki (Lawrence Berkeley National Laboratory): Understanding charge and mass transport across interfaces and interphases in rechargeable batteries
4:35 – 4:50 p.m.H. Wende (CENIDE and University of Duisburg-Essen): Element resolved thermodynamics of magnetocaloric LaFe13−xSix
4:50 – 5:05 p.m.M. Epple (University of Duisburg-Essen): Synthesis and ultrastructure of bimetallic nanoparticles
5:05 – 5:20 p.m.J. Görler (ICAMS, Ruhr-University Bochum): Full-field simulation of tempered martensite: Quenching, tempering and mechanical characterization
5:20 – 7:00 p.m.Poster Session II
7:00 p.m. – open endConference dinner
Wednesday, 14th November 2018
Session 8 Processing and Synthesis: Catalysis and Electrochemistry (Chair: A. Ludwig)
9:00 – 9:15 a.m.U. Apfel (Ruhr-University Bochum / Fraunhofer UMSICHT): (FexNi1-x)9S8 electrocatalysts: Materials for hydrogen evolution and CO2 reduction reactions
9:15 – 9:30 a.m.T. Li (ZGH and Ruhr-University Bochum): Probing surface species of electrocatalysts at atomic scale
9:30 – 9:45 a.m.M. Behrens (University of Duisburg-Essen): Mixed metal oxide catalysts for selective oxidation reactions and energy storage applications
9:45 – 10:00 a.m.S. Reichenberger (University of Duisburg-Essen): Enhancement of activity by pulsed laser post processing of heterogenous catalysts
10:00 – 10:15 a.m.K. Tschulik (Ruhr University Bochum): Unravelling electrochemical transformations of individual silver nanoparticles by hyperspectral dark-field microscopy
10:15 – 11:00 a.m.Coffee break
Session 9 Functional and Structural Characterization: Microscopy from Atoms to Microstructure (Chair: T. Li)
11:00 – 11:35 a.m.M. Moody (University of Oxford): APT for atomic-scale insights to the origins of materials properties
11:35 – 11:50 a.m.Y. Li (ZGH and Ruhr-University Bochum): Accelerated atomic-scale exploration of phase evolution in compositionally complex materials
11:50 – 12:05 p.m.M. Heidelmann (ICAN, University of Duisburg-Essen): Grain boundaries and interface congruency in high entropy alloys
12:05 – 12:20 p.m.M. Knyazeva (TU Dortmund University): Non-destructive microstructure-sensitive characterization of wear progress in case-hardened 16MnCr5 gear wheels
12:20 – 2:00 p.m.Lunch
Session 10 Modelling and Simulation: Micromechanical Modelling (Chair: F. Varnik)
2:00 – 2:35 p.m.E. Busso (Imperial College London): From the mechanistic modelling of fatigue crack formation to the complexity of component fatigue life assessment
2:35 – 2:50 p.m.N. Vajragupta (ICAMS, Ruhr-University Bochum): Micromechanical modeling of DP600 steel: From microstructure to the sheet metal forming process
2:50 – 3:05 p.m.H. Hassan (ICAMS, Ruhr University Bochum): Application of crystal plasticity finite element method to the modeling of orthogonal cutting process
3:05 – 3:20 p.m.T. Bartel (TU Dortmund University): A magnetomechanically coupled FE-framework based on energy-minimising microstructure evolution
3:20 – 4:00 p.m.Coffee break
Session 11 Production Engineering: Enhanced Processing (Chair: W. Tillmann)
4:00 – 4:50 p.m.N. Bay (Technical University Denmark): Research and development trends in metal forming
4:50 – 5:05 p.m.V. Kraft (SAS Institute Cologne): Visually analyzing and improving a production process
5:05 – 5:20 p.m.N. Sievers (TU Dortmund University): In situ analysis of diffusion in metallic components utilizing electrical resistance measurement

Poster contributions

1junge Puring, K.The Influence of Supercritical CO2 on CO2RR using Carbon Supported Copper CatalystsCatalysis
2Krysiak, O.Photoelectrocatalytic water oxidation at Mo:BiVO4 / transition metals modified electrodesCatalysis
3Loza, K.Sintering of catalytically active porous iridium/iridium dioxide nanoparticles by in situ TEM heatingCatalysis
4Smialkowski, M.Bio-inspired iron-nickel sulfides for tunable electrocatalytic CO2RRCatalysis
5Boigné, E.Characterizations of open-cell foams for porous media combustion.Catalysis
6Amin, H.Bifunctional catalytic activity of oxides and perovskites-based catalysts for oxygen reactions: Effect of metal supportCatalysis
7Kumari, S.Investigation of multinary vanadate thin film materials libraries for solar water splitting Energy Materials
8Coelho Junqueira, J.Optimisation of Mo-modified BiVO4 photoabsorber sample preparation and the improvement of PEC performance with Ni/Fe LDH as oxygen evolution catalyst.Energy Materials
9Zywitzki, D.Vapor phase deposited cobalt oxide: A highly versatile material system for photoelectrochemical water splittingEnergy Materials
10Tsvetkov, D.Swedenborgite-type oxides YBaCo4-xZnxO7+δ (x = 0.8, 1) as cathode materials for IT-SOFCsEnergy Materials
11Li, F.Clean energy storage in microcapacitor with β-FeSi2 nanoparticlesEnergy Materials
12Maculewicz, F.Experimental study on a p-i-n structure for thermoelectric applicationsEnergy Materials
13Osafile, O.Structural, electronic, elastic and mechanical properties of novel ZrMnAs half-Heusler alloy from first principlesEnergy Materials
14Kratzer, P.Assessment of thermoelectric performance of half-Heusler materials: GW, HSE and DFT methods comparedEnergy Materials
15Schmechel, R.Thermoelectrics versus thermophotovoltaics: Two approaches to convert heat fluxes into electricityEnergy Materials
16Döntgen, J.Materials for cooling: Modulation infrared thermometry of caloric effects and their dynamicsEnergy Materials
17Asaithambi, A.Defect-induced photoluminescence of tungsten disulfide monolayersFunctional Materials
18Ihadjaren, K.Optical properties of SnS2 synthesized by a facile chemical routeFunctional Materials
19Ghaffar, A.Porous PVdF/GO nanofibrous membranes for selective separation and recycling of charged organic dyes from waterFunctional Materials
20Lochner, F.Interplay of structural, magnetic and electronic properties of the iron-based superconductors FeSe and FeTeFunctional Materials
21Mai, L.Atomic/molecular layer deposition of luminescent inorganic-organic hybrid erbium pyridine dicarboxylate thin filmsFunctional Materials
22Friederich, B.Preprocessing for robust estimation of material parameters by continuous wave THz spectroscopyFunctional Materials
23Amel, K.Microstructure evolution and magnetic properties of nanocrystalline Ni75Fe25 thin films: Effects of substrate and thicknessFunctional Materials
24Novoselova, I.Unusual magnetic properties of the atomically laminated Mn2GaC MAX phaseFunctional Materials
25Wang, N.The effect of spin fluctuations and atomic vibrations on the magnetic phase transition and the phase stability of iron at finite temperaturesFunctional Materials
26Ritzmann, J.InGaAs quantum dots without wetting layer states for electronsFunctional Materials
27Gruner, M. Electron-phonon vs. moment-volume coupling in hydrogenated and Mn-doped La-Fe-Si compoundsFunctional Materials
28Demmouche, K.Electronic exchange, many body effects issues on first principle calculations of bulk silicon carbide (SiC) polytypesFunctional Materials
29Boucheham, A.Elaboration of p-type emitters on n-type silicon wafers: experimental conditions effect of boron diffusion Functional Materials
30Abd-Ellah, M.A: Exploring slot-die coating for large area fullerene-free organic photovoltaics
B: Silver nanowires as flexible transparent electrodes in smart windows and e-textiles applications
Functional Materials
31Beer, S.Metalorganic chemical vapor deposition of rare-earth sulfidesSurfaces and Interfaces
32Arigela, V.Temperature dependent mechanical characterization of sputtered copper-silver thin film tensile specimens produced by photolithographySurfaces and Interfaces
33Wang, X.Phase transformation properties and stress changes in V1-xMx(W, Cr)O2 thin-film libraries Surfaces and Interfaces
34Tigges, S.Understanding and controlling the growth of carbon nanowallsSurfaces and Interfaces
35Dergianlis, V.Mask-less, high aspect ratio, high resolution electron-beam-induced etching of diamondSurfaces and Interfaces
36Schiedung , R.Simulation of capillarity driven kinetics with phase-field and lattice BoltzmannSurfaces and Interfaces
37Boukhouiete, A.Microstructural investigation of nickel deposits obtained by pulsed currentSurfaces and Interfaces
38Fornefeld, N.Adsorption on water-functionalized Si(001)-(2x1) surfaces Surfaces and Interfaces
39Ziegler, N.Mechanically- and chemically-active antibacterial coatingsSurfaces and Interfaces
40Echeverry-Rendon, M.Biodegradable magnesium-based supports as novel treatment modalities for vascular diseaseSurfaces and Interfaces
41Abdulgader, M.The effect of residual stresses in 100Cr6 at different hardness on the obtained HVOF-coatingsSurfaces and Interfaces
42Fu, Q.Synthesis of novel magnetron sputtered nanocomposite coatings via external nanoparticle injectionSurfaces and Interfaces
43Banko, L.Micro-machined substrates for high-throughput characterization of stress in thin filmsSurfaces and Interfaces
44Karkar, A.Investigation of bonding mechanisms of friction surfacing coatings by scanning- and transmission-electron-microscopySurfaces and Interfaces
45Kempf, L.Biogenic sulfuric acid corrosion within wastewater environmentsSurfaces and Interfaces
46Kimm, J.An interdisciplinary view on the formulation of a process force model for milling processesMetals, Steels and Alloys
47Tiffe, M.FEM assisted optimization of the cutting edge micro shape for machining of nickel-base alloysMetals, Steels and Alloys
48Liu, G.On the non-equilibrium microstructure and mechanical behavior of the fast-heating Q&P steelsMetals, Steels and Alloys
49Korkolis, Y.Prestraining effect on hole-expansion behavior of AA6022-T4 sheet to replicate multi-step forming processesMetals, Steels and Alloys
50Hagemann, U.Nodular graphite in ductile iron: A scanning Auger microscopy studyMetals, Steels and Alloys
51Wang, H.Experimental investigation of femtosecond laser shock peening on surface characterizations of NiTi alloyMetals, Steels and Alloys
52Gupta, M.Influence of synthetic route on physico-chemical properties of cadmium ferritesMetals, Steels and Alloys
53Walters, C.Mesoporous metals with chiral nematic orderingMetals, Steels and Alloys
54Thienhaus, S.Scientific data infrastructure for combinatorial material scienceMetals, Steels and Alloys
55Peter, N.Ag segregation induced nano-facet formation at an asymmetric Cu grain boundaryMetals, Steels and Alloys
56Messai, I.Effect of Cr addition on ordering in ribbons of Fe-Al alloys obtained by rapid solidificationMetals, Steels and Alloys
57Ferrari, A.Assessing the nature of martensitic transformations in alloys from an ab initio perspectiveMetals, Steels and Alloys
58Starikov, S.Atomistic simulation of grain boundaries diffusion for ironMetals, Steels and Alloys
59Smirnova, D.Atomistic simulation of self-diffusion in bcc metals: Mo and FeMetals, Steels and Alloys
60Grabowski, M.Kinetic Monte Carlo simulations of vacancy diffusion in non-dilute Ni-X (X=Re,W,Ta) alloysMetals, Steels and Alloys
61Amin, W.Micromechanical modeling of metals using crystal plasticity-phase field methodMetals, Steels and Alloys
62Liang, Y.Nucleation in Ni-Al alloys: An atomistic studyMetals, Steels and Alloys
63Zhao, D.Segregation of Mg, Cu and their effects on the strength of Al Σ5 (210)[001] symmetrical tilt grain boundaryMetals, Steels and Alloys
64Menon, S.Transition path sampling of homogeneous nucleation in molybdenumMetals, Steels and Alloys
65Pineda Heresi, S.Gibbs energies databases provided by CALPHAD Metals, Steels and Alloys
66Rehman, U.Thermodynamic calculations using OpenCalphadMetals, Steels and Alloys
67Hanke, S.Mechanical behavior and microstructural evolution of high-interstitial austenitic steels under high-pressure-torsion-fatigueMetals, Steels and Alloys
68Ostwald, R.A gradient-enhanced damage implementation for the simulation of damage in metal forming processesMetals, Steels and Alloys
69McEniry, E.Atomistic modelling of hydrogen-induced failure in iron-based alloysMetals, Steels and Alloys
70Kumar, R.Modelling of fatigue crack initiation in hydrogen-metal systemMetals, Steels and Alloys
71Butt, S.Modeling dynamic fracture processes in brittle materialsPolymers
72Hupfeld, T.Laser-processing of colloidal nanoparticles and their adsorption on polymer microparticles for laser additive manufacturingPolymers
73Mühlhausen, E.Process chain for the fabrication of nanoparticle polymer compositesPolymers
74Steinhaus, A.Topological evolution of complex polymer nanostructures as templates for hybrid materialPolymers
75Hemmerich, M.Accelerated lifetime testing setup for photodegradation of optical (bio)-plasticsPolymers
76Hildebrandt, M.Chain length and grafting density impact on the molecular structure of PMMA polymer brushesPolymers
77Uhlemann, J.Coated woven fabrics for innovative membrane structures: new linear and nonlinear constitutive approaches and in-situ verificationPolymers
78Breuer, K.Effect of fiber interacting of effective composite properties in fiber reinforced thermoplasticsPolymers
79Iskhakov, T.Multiscale modelling of ASR induced degradation in concrete Concrete
80Schäfer, N.Microstructural degradation in cementitious materials induced by cyclic loadingConcrete
81Neumann, J.Sedimentation stability of fresh concreteConcrete
82Vadalà , M.The effect of superficial hydrophobic treatments to increase the frost durability of concrete evaluated by means of acoustic emission and CDF testConcrete
83Subramanyam, A.Ab initio study of planar defects in Ni and Co base superalloysMetals, Steels and Alloys
84Mahmoudinezhad Zirdehi, E.Particle size effects on the glass transition in polymer-particle blends and its application to shape-memory polymersPolymers


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The conference took place at Ruhr-Universität Bochum’s Convention Centre. It provides an attractive view over the green Ruhr Valley due to its location on the southern edge of the campus. The light-filled rooms are situated on one level and provide ideal meeting conditions for up to 800 people.

In case you have further questions, please do not hesitate to correspond with the conference office via

Contact person for the Materials Chain International Conference 2018:

Pia Aleithe
Ruhr-Universität Bochum
Universitätsstr. 150 | 44801 Bochum | Germany
Building/room IC 02/501
Phone: +49-(0)234-32-29919 | Fax: +49-(0)234-32-14990