from grains to atoms: ping-pong between experiment and ... · from grains to atoms: ping-pong...
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From grains to atoms: ping-pong between experiment
and simulation for understanding microstructure mechanisms
Düsseldorf, Germany
P.-P. Choi, M. Kuzmina, J. Deges, M.J. Yao, O. Cojocaru-Miredin, I. Povstugar, C. Liebscher, M. Lipinska-Chwalek, S. Katnagallu,
D. Ponge, M. Herbig, C. Tasan, A. Stoffers, S. Sandlöbes, T. Hickel, J. Neugebauer, J. Mayer, C. Scheu, G. Eggeler, D. Raabe
Dierk Raabe, Res Metallica Symposium, Department of Materials Engineering, KU Leuven, May11th 2016
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1
Zeitalter tragen die Namen von Materialien
Experiment
Models
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2
Complex materials: atomic scale view
Atom Probe:
Imaging
atoms
Solar Cells High
temperature
materials
Strong light-
weight
steels
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3
Complex materials: atomic scale view
Atom Probe:
Imaging
atoms
Solar Cells High
temperature
materials
Strong light-
weight
steels
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Atom Probe Tomography (APT)
4
Ion sequence Position sensitive detector
X1, Y1, ToF1
VDC
Vp + Time of flight
X2, Y2, ToF2
X3, Y3, ToF3
X4, Y4, ToF4
R 50 nm
T 20–100 K
X5, Y5, ToF5
……..
Time of flight chemical identity
Position of hit X-Y coordinates
Evaporation sequence Z coordinate
or
The specimen is the lens
3D point cloud data
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Atom Probe Tomography (APT): directions for structure resolution
5
can you get structure?
It‘s a point cloud
approach 1: use evaporation anisotropy
approach 2: combine APT withTEM / SEM / STEM
Guo et al phys rev let. 2014, Duarte et al. Science 341, 372 (2013)
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6
Atom Probe Tomography (APT): evaporation anisotropy
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7
Atom Probe Tomography (APT): evaporation anisotropy
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8
Atom Probe Tomography (APT): evaporation anisotropy
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9
Atom Probe Tomography (APT): evaporation anisotropy
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10
(002) planes
Atom Probe Tomography (APT): evaporation anisotropy
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11
(111) planes
Atom Probe Tomography (APT): evaporation anisotropy
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12
(001) (012)
(113)
(112)
(111)
(011)
Field desorption image; example Fe3Al
12 Herbig et al., phys rev let. 2014, Guo et al phys rev let. 2014
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[111]
[-1
-12
]
0.33 nm 0.25 nm
Lattice plane reconstruction: APT crystallography
Fe3Al (only Al displayed)
13
Atom probe crystallography:
Chemistry and structure in 3D
Kuzmina et al. Science 349 (2015)
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2 nm
[111]
[-1
-12
]
0.33 nm 0.25 nm
Lattice plane reconstruction: APT crystallography
Fe3Al (only Al displayed)
14
Atom probe crystallography:
Chemistry and structure in 3D
Kuzmina et al. Science 349 (2015)
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Experimental setup for correlative TEM–APT probing
Ga3+
52°
modified single-
tilt TEM retainer
sample
FIB: Tip is cut parallel to
holder axis.
e-
TEM: During tilt around
holder axis tip always stays
in focus range, whole
sample in focus (!).
Ions
APT: Defined sample orientation
in all instruments makes it
possible to merge information.
Principle
Guo et al phys rev let. 2014, Duarte et al. Science 341, 372 (2013) 15
Li et al. phys rev let. 2014 Herbig et al., phys rev let. 2014
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Experimental setup for correlative TEM–APT probing
Ga3+
52°
modified single-
tilt TEM retainer
sample
FIB: Tip is cut parallel to
holder axis.
e-
TEM: During tilt around
holder axis tip always stays
in focus range, whole
sample in focus (!).
Ions
APT: Defined sample orientation
in all instruments makes it
possible to merge information.
Principle
Guo et al phys rev let. 2014, Duarte et al. Science 341, 372 (2013) 16
Li et al. phys rev let. 2014 Herbig et al., phys rev let. 2014
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Correlative TEM-APT probe for 5D GB segregation analysis
BF-STEM micrograph of cold-drawn Fe-C
(010) (00-1)
(-100)
e- beam
Nano beam diffraction
Scanning nano beam diffraction
100 nm
(ASTAR)
Acta Mat 61 (2013) 3172, Herbig et al. phys rev let. 2014 17
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Carbon atoms
50 nm
18
Correlative TEM-APT probe for 5D GB segregation analysis
5 crystal. parameters
N chemical species
Herbig phys rev let., (2014); Kuzmina et al. Science 349 (2015) Li. phys rev. let (2014)
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• Mn
• Fe
Mn 11 at% isosurface
Segregation at dislocation lines (ε=50% & 450°C/6h): Fe-9wt% Mn
19 Kuzmina et al. Science 349 (2015) Li. phys rev. let (2014)
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Correlated microscopy LAGB (50%CR+450°C/6h) Fe-9%Mn
20
• Mn
• Fe
Mn 11 at% isosurface
Kuzmina et al. Science 349 (2015) Li. phys rev. let (2014)
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• Mn
• Fe
Mn 11 at% isosurface
Segregation at dislocation lines (ε=50% & 450°C/6h): Fe-9wt% Mn
21 Fe-Mn: segregation & reversion: trends for middle Mn steels
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22
Complex materials: atomic scale view
Atom Probe:
Imaging
atoms
Solar Cells High
temperature
materials
Strong light-
weight
steels
![Page 24: From grains to atoms: ping-pong between experiment and ... · From grains to atoms: ping-pong between experiment and simulation for understanding microstructure mechanisms Düsseldorf,](https://reader035.vdocument.in/reader035/viewer/2022070815/5f0ed1897e708231d44116f9/html5/thumbnails/24.jpg)
23 Courtesy: Siemens
New materials for key energy technologies: Turbine materials
s
Source: Siemens
75% energy conversion
via turbines
<44% efficiency
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24 Courtesy: Siemens
New materials for key energy technologies: Turbine materials
Source: Siemens
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25
Example: 4th generation superalloys for turbine blades (SFB / TR 103)
20 nm
Al
Co
Re
iso. 56 at.% Ni
source GE
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26
Complex materials: atomic scale view
Atom Probe:
Imaging
atoms
Solar Cells High
temperature
materials
Strong light-
weight
steels
![Page 28: From grains to atoms: ping-pong between experiment and ... · From grains to atoms: ping-pong between experiment and simulation for understanding microstructure mechanisms Düsseldorf,](https://reader035.vdocument.in/reader035/viewer/2022070815/5f0ed1897e708231d44116f9/html5/thumbnails/28.jpg)
27 Courtesy: Maybach, Siemens, ThyssenKrupp, VW, IG Metall Eng.
New materials for key energy technologies: Mobility
courtesy: R. Boesenkool, SMEA conference, Sheffield
SUV sales, Germany
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28 Nanostructured Fe-based superalloy
Fe-30%Mn-8%Al-1.2%C – 10-18% Weight reduction
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[100]/κ
[010]/κ
[001]/κ
HAADF-STEM 20nm
Characterizing Fe-Mn-Al-C /κ steel by correlative HRSTEM / APT
Al
Mn/Fe
C
DFT supercell of κ-carbide
courtesy: P. Dey, T. Hickel
APT
C 9.0 at.%
HRSTEM
2D structural analysis with
atomic resolution
- Coherency
- Lattice parameter
gradient
- Site occupancy
- Interface structure
APT
3D chemical analysis with near
atomic resolution
- 3D morphology
- Elemental partitioning
- Chemical gradients
29 Nanostructured Fe-based superalloy
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30
Fe-30%Mn-8%Al-1.2%C – 10-18% Weight reduction
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SiO2 pattern
1µm
Strain map
Experiments
Spectral solver Digital model Strain map &
stress map
Simulations
31
ICME applied to dual phase steel
Integrated Computational Materials Engineering: DP steel
Deformation Imaging & DIC Sectioning
Indents
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Martensite: Hierarchical microstructure analysis
Integrated Computational Materials Engineering: DP steel
Morsdorf et al. Acta Mater 95 (2015) 366
32
C
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33 Integrated Computational Materials Engineering: DP steel
In-situ tensile testing: role of coarse lath in martensite fracture
SEM – in-situ tensile
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Damage statistics in dual phase steels
34 Integrated Computational Materials Engineering: DP steel
DM: martensite damage; DM-F: martensite-ferrite decohesion
Tasan et al. Annu. Rev. Mater. Res.45 (2015) 391
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35 DAMASK.mpie.de
Düsseldorf Advanced MAterial Simulation Kit, DAMASK
> 15 years of development
> 50 man years of expertise
> 50.000 lines of code
Pre- and post-processing
Blends with MSC.Marc and Abaqus
Standalone (FFT) spectral solver
Freeware, GPL 3
Crystal plasticity & phase field:
Mechanics, damage, phase transformation, diffusion
http://DAMASK.mpie.de
Many user groups
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36
Atom Probe:
Imaging
atoms
Solar Cells High
temperature
materials
Strong light-
weight
steels
Complex materials: atomic scale view
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Σ3 with steps and high EBIC contrast
37 A. Stoffers, PRL, in press
Si
C
O 20 nm
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Σ3 facets in HR-STEM
38
5 nm 2 nm
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APT reconstruction LEAP 5000
39 Stoffers et al, 2015 PRL
Si
C
nm
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Example Turbines
Example LED
Example Soft magnetic materials
Example Thin film solar cells
Example Hydrogen based energy
Example Catalysis
* All examples by current PIs except catalysis example which is by P. Bagot, Oxford
40
Message & Conclusions
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41
The Düsseldorf Max-Planck Team
www.mpie.de