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

Program

Monday, 12th November 2018
10:00 a.m. – 12:00	Registration
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 end	Poster 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 end	Conference 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
5:20 p.m.	END OF CONFERENCE

Poster contributions

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

Gallery

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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 mc@uaruhr.de

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
Email: mc@uaruhr.de