SMARTMET project: Towards breaking the inverse ductility-strength relation
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1 SMARTMET project: Towards breaking the inverse ductility-strength relation B. Grabowski, C. Tasan SMARTMET ERC advanced grant 3.8 Mio Euro for 5 years (Raabe/Neugebauer) Adaptive Structural Materials group at MPIE finite T ab initio B. Grabowski + 7 members multiscale in situ experiments C. Tasan + 7 members Max-Planck-Institut für Eisenforschung Düsseldorf, Germany
2 Inverse strength-ductility relation increase strength decrease ductility increase ductility decrease strength for a single hardening mechanism!
3 Inverse strength-ductility relation Break inverse relation by new hardening mechanisms!
4 SMARTMET idea Phase instability + Nanoparticles combined increase in strength and ductility High risk high gain idea!
5 SMARTMET example The ideal outcome: Crack propagation stopped by transformed nano-particle!
6 SMARTMET close theory-experiment collaboration Investigation of unstable phases experimentally difficult close collaboration of theory and experiment required! Requirements for ab initio part: Approach: inclusion of relevant finite temperature mechanisms: T=0 K, electronic, quasiharmonic, anharmonic, magnetic high precision at lowest possible computational effort description of unstable phases methodological development necessary in first stage, study of (unstable) bulk phases simulate influence of host matrix by strain dependence in later stage, study explicit influence of interface and particle size
7 SMARTMET ab initio part very demanding computations CPU times: days to weeks restriction to several 100 atoms BUT: accurate energetics and kinetics possible
8 Methodological development crucial 1000 years 1 year 20 days Needed CPU time [1,2] Molecular dynamics Thermodyn. Integration (logarithmic) UP-TILD [1] CPU: AMD Opteron, 2.4 GHz, serial [2] System: aluminum, 32 atoms, pseudopotential, 14 Ry (190 ev) cutoff 4x4x4 k points Reasonable simulation times
9 Previous work - Examples 1. fcc to bcc phase transition in calcium 2. heat capacity in calcium 1. phonon DOS for unstable bcc-uranium Vacancies
10 Challenge: Extremely high accuracy needed 1 mev 0.07 mry 0.1 kj/mole
11 Challenge: Extremely high accuracy needed 6 mev 1 mev 0.07 mry 0.1 kj/mole
12 Gibbs energy bcc-fcc in Calcium Ref: Grabowski et al., PRB 84, (2011).
13 Gibbs energy bcc-fcc in Calcium Ref: Grabowski et al., PRB 84, (2011).
14 Gibbs energy bcc-fcc in Calcium Ref: Grabowski et al., PRB 84, (2011).
15 Gibbs energy bcc-fcc in Calcium Ref: Grabowski et al., PRB 84, (2011).
16 Gibbs energy bcc-fcc in Calcium Ref: Grabowski et al., PRB 84, (2011).
17 Gibbs energy bcc-fcc in Calcium Ref: Grabowski et al., PRB 84, (2011).
18 Gibbs energy bcc-fcc in Calcium DFT shifted by -6 mev Ref: Grabowski et al., PRB 84, (2011).
19 Previous work - Examples 1. fcc to bcc phase transition in calcium 2. heat capacity in calcium 1. phonon DOS for unstable bcc-uranium
20 C P of calcium Ref: Grabowski et al., PRB 84, (2011).
21 C P of calcium Ref: Grabowski et al., PRB 84, (2011).
22 C P of calcium Ref: Grabowski et al., PRB 84, (2011).
23 C P of calcium Ref: Grabowski et al., PRB 84, (2011).
24 C P of calcium Ref: Grabowski et al., PRB 84, (2011).
25 C P of calcium Ref: Grabowski et al., PRB 84, (2011).
26 C P of calcium Ref: Grabowski et al., PRB 84, (2011).
27 C P of calcium Ref: Grabowski et al., PRB 84, (2011).
28 Previous work - Examples 1. fcc to bcc phase transition in calcium 2. heat capacity in calcium 1. phonon DOS for unstable bcc-uranium
29 Challenge: Strong instabilities in actinides at T=0 K instability region
30 Phonon-phonon stabilization in actinides: Example of bcc uranium bcc-u at 1113 K Details: GGA-PBE FPLMTO relativistic core SO+OP for valence 3x3x3 bcc supercell Ref: Söderlind, Grabowski, et al., submitted to PRB. bcc uranium fully stabilized in the experimentally observed temperature range
31 Phonon-phonon stabilization in actinides: Example of bcc uranium bcc-u at 1113 K experiment Details: GGA-PBE FPLMTO relativistic core SO+OP for valence 3x3x3 bcc supercell DFT Ref: Söderlind, Grabowski, et al., submitted to PRB. bcc uranium fully stabilized in the experimentally observed temperature range
32 Conclusions previous work set of efficient tools developed relevant excitations can be studied up to melting point numerical accuracy of 1 mev/atom can be reached several elements investigated with highest accuracy Al, Ca, Cu, Cr, Mg, Si, Th generally excellent agreement with experiment ab initio allows to distinguish set of experiments phonon-phonon coupling in phase transition studied can be of substantial importance for Ca change of 400 K in transition temperature first investigations for actinides started phonon-phonon interaction can stabilize unstable phases for U a good agreement with experimental DOS achieved
33 SMARTMET outlook finite T ab initio elastic maps optimize strength and ductility simultaneously multiscale in situ tensile tests SMARTMET ERC advanced grant 3.8 Mio Euro for 5 years (Raabe/Neugebauer) Adaptive Structural Materials group at MPIE finite T ab initio B. Grabowski + 7 members multiscale in situ experiments C. Tasan + 7 members
34
35 Vacancies in copper Gibbs energy of formation (ev) PAS DD Concentration 10-3 experimental range DD Exp 2 (PAS) PAS T melt /T standard ab initio range experimental range extrapolated qh + el Temperature (K) S f = 0.0 k B 60%T melt PAS DD T melt
36 Vacancies in copper Gibbs energy of formation (ev) PAS DD Concentration 10-3 experimental range DD PAS T=0K Exp 2 (PAS) T melt /T standard ab initio range experimental range extrapolated qh + el Temperature (K) S f = 0.0 k B 60%T melt PAS DD T melt
37 Vacancies in copper Gibbs energy of formation (ev) PAS DD Concentration 10-3 experimental range DD PAS T=0K qh + el Exp 2 (PAS) T melt /T standard ab initio range experimental range extrapolated qh + el Temperature (K) S f = 0.0 k B 60%T melt PAS DD T melt
38 Vacancies in copper Gibbs energy of formation (ev) PAS DD Concentration 10-3 experimental range DD PAS T=0K qh + el qh + el + ah Exp 2 (PAS) T melt /T standard ab initio range experimental range extrapolated qh + el Temperature (K) S f = 0.0 k B 60%T melt PAS DD T melt
39 Vacancies in copper Gibbs energy of formation (ev) PAS DD Concentration 10-3 experimental range DD PAS T=0K qh + el qh + el + ah Exp 2 (PAS) 1.1 extrapolated S f = 3.3 k B T melt /T standard ab initio range experimental range extrapolated qh + el Temperature (K) S f = 0.0 k B 60%T melt PAS DD T melt Back
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