Serendipitous. *Supported by NSF Grants DMR and DMR and WFU s Center for Energy, Environment, and Sustainability.
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1 Serendipitous ^ Design and synthesis of a crystalline LiPON electrolyte* N. A. W. Holzwarth** Department of Physics Wake Forest University, Winston-Salem, NC, USA, *Supported by NSF Grants DMR and DMR and WFU s Center for Energy, Environment, and Sustainability. **With help from: Nicholas Lepley (physics graduate student), Yaojun Du (previous physics postdoc) and colleagues from WFU chemistry department Dr. Keerthi Senevirathne, Dr. Cynthia Day, Professor Michael Gross (visiting from Bucknell U.) and Professor Abdessadek Lachgar. 03/11/2013 Seminar at Oak Ridge National Laboratory 1
2 Outline Computational methods & validation Li 2 PO 2 N Prediction Synthesis -- SD-Li 2 PO 2 N Characterization Interfaces of electrolyte with Li metal SD-Li 2 PO 2 N and other Li phosphonitrides Li thiophosphates Summary and conclusions 03/11/2013 Seminar at Oak Ridge National Laboratory 2
3 Computational methods 03/11/2013 Seminar at Oak Ridge National Laboratory 3
4 ( Summary of first-principles calculation methods Exact problem: a a H({ ri },{ R }) ({ ri },{ R }) E ({ ri },{ R Approximately equivalent ( r, ( r),{ R a 2 a 0 r) n ( r) H eff ( r, ( r),{ R }) ( r) 03/11/2013n Seminar at Oak Ridge National Laboratory 4 Electronic coordinates Atomic coordinates Born-Oppenheimer approximation Born & Huang, Dynamical Theory of Crystal Lattices, Oxford (1954) Density functional theory Hohenberg and Kohn, Phys. Rev. 136 B864 (1964) }) ( r) ( r) a }) Kohn and Sham, Phys. Rev. 140 A1133 (1965) problem : Ground state energy (mean field approximation) : H eff a n n n E E 0 ( r, ( r),{ R Electron density a ( r, ( r),{ R }) })
5 H eff ( r, ( r),{ R a More computational details: 2 2 a 2 Z e 2 3 ( r') }) e d r' a 2m r R r r' Exchange-correlation functionals: LDA: J. Perdew and Y. Wang, Phys. Rev. B 45, (1992) GGA: J. Perdew, K. Burke, and M. Ernzerhof, PRL 77, 3865 (1996) HSE06: J. Heyd, G. E. Scuseria, and M. Ernzerhof, JCP 118, 8207 (2003) a V 03/11/2013 Seminar at Oak Ridge National Laboratory 5 xc ( r) Numerical methods: Muffin-tin construction: Augmented Plane Wave developed by Slater linearized version by Andersen: J. C. Slater, Phys. Rev (1937) O. K. Andersen, Phys. Rev. B (1975) (LAPW) Pseudopotential methods: J. C. Phillips and L. Kleinman, Phys. Rev (1959) -- original idea P. Blöchl, Phys. Rev. B (1994) Projector Augmented Wave (PAW) method electron-nucleus electron-electron exchangecorrelation
6 Outputs of calculations: Ground state energy: E min 0 ( r) ( r, ( r),{ R { R a } n E 0 ( r, ( r),{ R ( r) n 2 }) }) Determine formation energies Determine structural parameters Stable and meta - stable structures Normal modes of vibration Self - consistent electron density One - electron energies; densities of states n a a 03/11/2013 Seminar at Oak Ridge National Laboratory 6
7 Estimate of ionic conductivity assuming activated hopping : 03/11/2013 Seminar at Oak Ridge National Laboratory 7
8 Public domain codes available for electronic structure calculations Method Codes Comments LAPW PAW elk.sourceforge.net Works well for smaller unit cells; variable unit cell optimization not implemented. Need to choose nonoverlapping muffin tin radii and avoid ghost solutions. Works well for large unit cells (<200 atoms or so); includes variable unit cell optimization. ATOMPAW pwpaw.wfu.edu Generates PAW datasets for abinit and quantum-espresso (and other codes) Other efforts: Gerbrand Ceder s group at MIT Materials Project; A Materials Genome Approach -- Stefano Curtarolo s group at Duke Energy Materials Laboratory /11/2013 Seminar at Oak Ridge National Laboratory 8
9 ATOMPAW Code for generating atomic datasets for PAW calculations Holzwarth, Tackett, and Matthews, CPC (2001) (updates and testing in progress --) 03/11/2013 Seminar at Oak Ridge National Laboratory 9
10 Example validation of computation methods 03/11/2013 Seminar at Oak Ridge National Laboratory 10
11 Li ion Li 3 PO 4 crystals PO 4 ion (Pnma) (Pnm2 1 ) 03/11/2013 Seminar at Oak Ridge National Laboratory 11
12 Validation of calculations A: B. N. Mavrin et al, J. Exp. Theor. Phys. 96,53 (2003); B: F. Harbach and F. Fischer, Phys. Status Solidi B 66, 237 (1974) room temp. C: Ref. B at liquid nitrogen temp.; D: L. Popović et al, J. Raman Spectrosc. 34,77 (2003). 03/11/2013 Seminar at Oak Ridge National Laboratory 12
13 The Li 2 PO 2 N story 03/11/2013 Seminar at Oak Ridge National Laboratory 13
14 Systematic study of LiPON materials Li x PO y N z (Yaojun A. Du and N. A. W. Holzwarth, Phys. Rev. B 81, (2010) ) 03/11/2013 Seminar at Oak Ridge National Laboratory 14
15 03/11/2013 Seminar at Oak Ridge National Laboratory 15
16 Li ion PO 2 N 2 ion (Pbcm) (Aem2) 03/11/2013 Seminar at Oak Ridge National Laboratory 16
17 Synthesis of Li 2 PO 2 N by Keerthi Senevirathne, Cynthia Day, Michael Gross, and Abdessadek Lachgar Method: High temperature solid state synthesis based on reaction 1 1 Li O P O P3 N5 Li2PO2N Structure from X-ray refinement: Cmc2 1 Li P O N Li ion PO 2 N 2 ion 03/11/2013 Seminar at Oak Ridge National Laboratory 17
18 Comparison of synthesized and predicted structures of Li 2 PO 2 N: Synthesized Predicted Li P O N SD-Li 2 PO 2 N (Cmc2 1 ) s 2 -Li 2 PO 2 N (Aem2) Calculations have now verified that the SD structure is more stable than the s 2 structure by 0.1 ev/fu. 03/11/2013 Seminar at Oak Ridge National Laboratory 18
19 Comparison of synthesized Li 2 PO 2 N with Li 2 SiO 3 SD-Li 2 PO 2 N (Cmc2 1 ) Li 2 SiO 3 (Cmc2 1 ) a=9.07 Å, b=5.40 Å, c=4.60 Å Li P O N a=9.39 Å, b=5.40 Å, c=4.66 Å K.-F. Hesse, Acta Cryst. B33, 901 (1977) Si 03/11/2013 Seminar at Oak Ridge National Laboratory 19
20 Electronic band structure of SD-Li 2 PO 2 N 03/11/2013 Seminar at Oak Ridge National Laboratory 20
21 More details of SD-Li 2 PO 2 N structure Ball and stick model Li P O N b c Isosurfaces (maroon) of charge density of states at top of valence band, primarily p states on N. 03/11/2013 Seminar at Oak Ridge National Laboratory 21
22 Vibrational spectrum of SD-Li 2 PO 2 N 03/11/2013 Seminar at Oak Ridge National Laboratory 22
23 Ionic conductivity of SD-Li 2 PO 2 N NEB analysis of E m (vacancy mechanism) 03/11/2013 Seminar at Oak Ridge National Laboratory 23
24 03/11/2013 Seminar at Oak Ridge National Laboratory 24
25 Stability of SD-Li 2 PO 2 N in air 5 Li2PO2N(s) O2(g) Li4P2O (s) 2NO(g) Thermogravimetric analysis curve in air Note: no structural changes were observed while heating in vacuum up to 1050 o C. 03/11/2013 Seminar at Oak Ridge National Laboratory 25
26 Models of electrolyte interfaces with Li metal 03/11/2013 Seminar at Oak Ridge National Laboratory 26
27 Model of stable Li 2 PO 2 N/Li/Li 2 PO 2 N/ interface structure b c Li 2 PO 2 N Li metal Li 2 PO 2 N a (Supercell contains 6 Li 2 PO 2 N and 9 Li) 03/11/2013 Seminar at Oak Ridge National Laboratory 27
28 PDOS for model interface -- Li 2 PO 2 N/Li/Li 2 PO 2 N/ 03/11/2013 Seminar at Oak Ridge National Laboratory 28
29 Thiophosphate electrolytes 03/11/2013 Seminar at Oak Ridge National Laboratory 29
30 Other electrolyte materials -- thiophosphate 03/11/2013 Seminar at Oak Ridge National Laboratory 30
31 Superionic conductor Li 7 P 3 S 11 N. D. Lepley and N. A. W. Holzwarth, JES 159 A538-A547 (2012) Meta-stable to decomposition: Li 7 P 3 S 11 Li 3 PS 4 +Li 4 P 2 S 6 +S Activation energy estimate: E A 0.2 ev (Exp. 0.1 ev) Li P S Interstitial-vacancy pair formation energy E f 0 Yamane et al, Solid State Ionics (2007) 03/11/2013 Seminar at Oak Ridge National Laboratory 31
32 Other electrolyte materials -- thiophosphate J. Am. Chem. Soc. 2013, 135, /11/2013 Seminar at Oak Ridge National Laboratory 32
33 Simulation of model interface Li/g-Li 3 PS 4 /Li Li metal g-li 3 PS 4 electrolyte Li metal Li Initial interface: P (Supercell contains 4 Li 3 PS 4 and 4 Li) a c S b After several steps of structural relaxation: 03/11/2013 Seminar at Oak Ridge National Laboratory 33
34 Simulation of model interface Li/Li 2 S/g-Li 3 PS 4 /Li 2 S/Li Li metal Li 2 S g-li 3 PS 4 electrolyte Li 2 S Li metal a c b (Supercell contains 4 Li 3 PS 4, 6 Li 2 S, and 14 Li) 03/11/2013 Seminar at Oak Ridge National Laboratory 34
35 PDOS for model interface Li/Li 2 S/g-Li 3 PS 4 /Li 2 S/Li 03/11/2013 Seminar at Oak Ridge National Laboratory 35
36 Chengdu Liang s suggestion: Li 2 PS 2 N?? b Computed lattice: (Å) Li 2 PS 2 N Li 2 PO 2 N a= b= c= c a Computed reaction 1 Li2S P S P N Li PS N 0.4 ev /11/2013 Seminar at Oak Ridge National Laboratory 36
37 Summary and conclusions Ideal research effort in materials includes close collaboration of both simulations and experimental measurements. For battery technology, there remain many opportunities for new materials development. Case studies carried out by our group for solid electrolyte materials including Li phosphorus oxinitrides with new results on SD-Li 2 PO 2 N and som Li thiophosphates. Acknowledgements *Supported by NSF Grants DMR and DMR and WFU s Center for Energy, Environment, and Sustainability. **With help from Nicholas Lepley (physics graduate student), Yaojun Du (previous physics postdoc) and colleagues from WFU chemistry department Dr. Keerthi Senevirathne, Dr. Cynthia Day, Professor Michael Gross (visiting from Bucknell U.) and Professor Abdessadek Lachgar. 03/11/2013 Seminar at Oak Ridge National Laboratory 37
*Supported by NSF Grants DMR and DMR and WFU s Center for Energy, Environment, and Sustainability.
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Simulations of Idealized Solid Electrolytes for Solid State Battery Designs* N. A. W. Holzwarth** Department of Physics Wake Forest University, Winston-Salem, NC, USA, 27109 *Supported by NSF Grant DMR-1105485
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