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TIME-BRIDGE SIGNED

Time-scale bridging potentials for realistic molecular dynamics simulations

Total Cost €

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EC-Contrib. €

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Partnership

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Project "TIME-BRIDGE" data sheet

The following table provides information about the project.

Coordinator
UNIVERSITAET STUTTGART 

Organization address
address: KEPLERSTRASSE 7
city: STUTTGART
postcode: 70174
website: www.uni-stuttgart.de

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Germany [DE]
 Project website http://www.mpie.de/3577003/ERC-TIME-BRIDGE
 Total cost 1˙499˙375 €
 EC max contribution 1˙499˙375 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2014-STG
 Funding Scheme ERC-STG
 Starting year 2015
 Duration (year-month-day) from 2015-07-01   to  2020-12-31

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIVERSITAET STUTTGART DE (STUTTGART) coordinator 326˙250.00
2    MAX PLANCK INSTITUT FUR EISENFORSCHUNG GMBH DE (DUSSELDORF) participant 1˙173˙125.00

Map

 Project objective

The possibility to produce materials with ultra-strengths could revolutionize materials design. Since 80 years ultra-strength materials are known to exist only theoretically. Now, new experiments show that traditional believe can be overcome by nanostructured design. Yet, while selected experiments point towards this scientifically fascinating and technologically important possibility (e.g., for advances in structural and functional materials), further progress crucially relies on insight from theoretical simulations. The most successful simulation tool is molecular dynamics. Recent advances in hardware allow to tackle trillions of atoms making a comparison with nano-experiments almost possible. The nagging problem is, however, a huge time-scale gap of up to ten orders of magnitude and none of the presently available approaches is able to cope with this discrepancy. TIME-BRIDGE aims at solving the time-scale problem by borrowing a concept well known and developed in the field of first-principles simulations: the pseudopotential ansatz. In first principles simulations a similar time scale gap exists between slow and fast moving electrons. The solution is to capture the effect of the fast electrons only effectively within a pseudopotential while retaining the motion of slow electrons important for chemical bonding. An equivalent pseudopotential ansatz is envisioned to be applicable to the fast thermal motion of atoms, the origin of the time scale problem. Capturing the thermal motion in an effective potential will allow to simulate the relevant mechanical processes occurring on microsecond and second time scales. In TIME-BRIDGE high risk and high gains apply: the physics of electrons is distinct from the atomic motion possibly making the pseudopotential ansatz non-transferable, but—based on PI’s distinguished expertise and his recent methodological advancements—a route to bridge the fundamental time scale gap might arise.

 Publications

year authors and title journal last update
List of publications.
2019 Julien Guénolé, Fatim-Zahra Mouhib, Liam Huber, Blazej Grabowski, Sandra Korte-Kerzel
Basal slip in Laves phases: The synchroshear dislocation
published pages: 134-138, ISSN: 1359-6462, DOI: 10.1016/j.scriptamat.2019.03.016
Scripta Materialia 166 2020-01-24
2019 Sedigheh Bigdeli, Li-Fang Zhu, Albert Glensk, Blazej Grabowski, Bonnie Lindahl, Tilmann Hickel, Malin Selleby
An insight into using DFT data for Calphad modeling of solid phases in the third generation of Calphad databases, a case study for Al
published pages: 79-85, ISSN: 0364-5916, DOI: 10.1016/j.calphad.2019.02.008
Calphad 65 2020-01-24
2018 Xi Zhang, B. Grabowski, F. Körmann, A. V. Ruban, Y. Gong, R. C. Reed, T. Hickel and J. Neugebauer
Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni
published pages: 224106, ISSN: 2469-9969, DOI: 10.1103/physrevb.98.224106
Physical Review B 98 2020-01-24
2018 N.V. Malyar, B. Grabowski, G. Dehm, C. Kirchlechner
Dislocation slip transmission through a coherent Σ3{111} copper twin boundary: Strain rate sensitivity, activation volume and strength distribution function
published pages: 412-419, ISSN: 1359-6454, DOI: 10.1016/j.actamat.2018.09.045
Acta Materialia 161 2020-01-24
2018 Liam Huber, Raheleh Hadian, Blazej Grabowski and Jörg Neugebauer
A machine learning approach to model solute grain boundary segregation
published pages: 64, ISSN: 2057-3960, DOI: 10.1038/s41524-018-0122-7
npj Computational Materials 4 2020-01-24
2018 Stockem, Irina; Bergman, Anders; Glensk, Albert; Hickel, Tilmann; Körmann, Fritz; Grabowski, Blazej; Neugebauer, Jörg; Alling, Björn
Anomalous phonon lifetime shortening in paramagnetic CrN caused by magneto-lattice coupling: A combined spin and ab initio molecular dynamics study
published pages: , ISSN: 0031-9007, DOI:
Physical Review Letters 1 2020-01-24
2017 Lukasz Rogal, Piotr Bobrowski, Fritz Körmann, Sergiy Divinski, Frank Stein, Blazej Grabowski
Computationally-driven engineering of sublattice ordering in a hexagonal AlHfScTiZr high entropy alloy
published pages: 2209, ISSN: 2045-2322, DOI: 10.1038/s41598-017-02385-w
Scientific Reports 7/1 2020-01-24
2018 Yuji Ikeda, Blazej Grabowski, Fritz Körmann
Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys
published pages: , ISSN: 1044-5803, DOI: 10.1016/j.matchar.2018.06.019
Materials Characterization 2020-01-24
2018 Shyam Katnagallu, Baptiste Gault, Blazej Grabowski, Jörg Neugebauer, Dierk Raabe, Ali Nematollahi
Advanced data mining in field ion microscopy
published pages: , ISSN: 1044-5803, DOI: 10.1016/j.matchar.2018.02.040
Materials Characterization 2020-01-24
2017 Fritz Körmann, Yuji Ikeda, Blazej Grabowski, Marcel H. F. Sluiter
Phonon broadening in high entropy alloys
published pages: , ISSN: 2057-3960, DOI: 10.1038/s41524-017-0037-8
npj Computational Materials 3/1 2020-01-24
2017 Liam Huber, Blazej Grabowski, Matthias Militzer, Jörg Neugebauer, Jörg Rottler
Ab initio modelling of solute segregation energies to a general grain boundary
published pages: 138-148, ISSN: 1359-6454, DOI: 10.1016/j.actamat.2017.04.024
Acta Materialia 132 2020-01-24
2018 R. Hadian, B. Grabowski, M. W. Finnis, J. Neugebauer
Migration mechanisms of a faceted grain boundary
published pages: 43601, ISSN: 2475-9953, DOI: 10.1103/PhysRevMaterials.2.043601
Physical Review Materials 2/4 2020-01-24
2017 Xi Zhang, Blazej Grabowski, Fritz Körmann, Christoph Freysoldt, Jörg Neugebauer
Accurate electronic free energies of the 3 d , 4 d , and 5 d transition metals at high temperatures
published pages: 165126, ISSN: 2469-9950, DOI: 10.1103/PhysRevB.95.165126
Physical Review B 95/16 2020-01-24
2017 S. B. Maisel, W.-S. Ko, J.-L. Zhang, B. Grabowski, J. Neugebauer
Thermomechanical response of NiTi shape-memory nanoprecipitates in TiV alloys
published pages: 33610, ISSN: 2475-9953, DOI: 10.1103/PhysRevMaterials.1.033610
Physical Review Materials 1/3 2020-01-24
2017 Li-Fang Zhu, Blazej Grabowski, Jörg Neugebauer
Efficient approach to compute melting properties fully from ab initio with application to Cu
published pages: 224202, ISSN: 2469-9950, DOI: 10.1103/PhysRevB.96.224202
Physical Review B 96/22 2020-01-24
2018 Yilun Gong, Blazej Grabowski, Albert Glensk, Fritz Körmann, Jörg Neugebauer, Roger C. Reed
Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni
published pages: 214106, ISSN: 2469-9950, DOI: 10.1103/PhysRevB.97.214106
Physical Review B 97/21 2020-01-24
2018 Won-Seok Ko, Blazej Grabowski, Jörg Neugebauer
Impact of asymmetric martensite and austenite nucleation and growth behavior on the phase stability and hysteresis of freestanding shape-memory nanoparticles
published pages: 030601(R), ISSN: 2475-9953, DOI: 10.1103/PhysRevMaterials.2.030601
Physical Review Materials 2/3 2020-01-24
2018 Xi Zhang, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer
Calculating free energies of point defects from ab initio
published pages: 249-259, ISSN: 0927-0256, DOI: 10.1016/j.commatsci.2018.02.042
Computational Materials Science 148 2020-01-24
2016 Hyun Oh, Duancheng Ma, Gerard Leyson, Blazej Grabowski, Eun Park, Fritz Körmann, Dierk Raabe
Lattice Distortions in the FeCoNiCrMn High Entropy Alloy Studied by Theory and Experiment
published pages: 321, ISSN: 1099-4300, DOI: 10.3390/e18090321
Entropy 18/9 2020-01-24
2016 Liam Huber, Blazej Grabowski, Matthias Militzer, Jörg Neugebauer, Jörg Rottler
A QM/MM approach for low-symmetry defects in metals
published pages: 259-268, ISSN: 0927-0256, DOI: 10.1016/j.commatsci.2016.03.028
Computational Materials Science 118 2020-01-24
2017 Won-Seok Ko, Sascha B. Maisel, Blazej Grabowski, Jong Bae Jeon, Jörg Neugebauer
Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys
published pages: 90-101, ISSN: 1359-6454, DOI: 10.1016/j.actamat.2016.10.019
Acta Materialia 123 2020-01-24
2016 B. Alling, F. Körmann, B. Grabowski, A. Glensk, I. A. Abrikosov, J. Neugebauer
Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics
published pages: 224411, ISSN: 2469-9950, DOI: 10.1103/PhysRevB.93.224411
Physical Review B 93/22 2020-01-24
2015 Won-Seok Ko, Blazej Grabowski, Jörg Neugebauer
Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition
published pages: 134107, ISSN: 1098-0121, DOI: 10.1103/PhysRevB.92.134107
Physical Review B 92/13 2020-01-24
2016 R. Hadian, B. Grabowski, C. P. Race, J. Neugebauer
Atomistic migration mechanisms of atomically flat, stepped, and kinked grain boundaries
published pages: 165413, ISSN: 2469-9950, DOI: 10.1103/PhysRevB.94.165413
Physical Review B 94/16 2020-01-24
2016 Liang-Feng Huang, Blazej Grabowski, Jian Zhang, Min-Jie Lai, C. Cem Tasan, Stefanie Sandlöbes, Dierk Raabe, Jörg Neugebauer
From electronic structure to phase diagrams: A bottom-up approach to understand the stability of titanium–transition metal alloys
published pages: 311-319, ISSN: 1359-6454, DOI: 10.1016/j.actamat.2016.04.059
Acta Materialia 113 2020-01-24
2016 Gh. Ali Nematollahi, Blazej Grabowski, Dierk Raabe, Jörg Neugebauer
Multiscale description of carbon-supersaturated ferrite in severely drawn pearlitic wires
published pages: 321-334, ISSN: 1359-6454, DOI: 10.1016/j.actamat.2016.03.052
Acta Materialia 111 2020-01-24

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