Li segregation induces structure and strength changes at the amorphous Si/Cu interface

Nano Letters

Volumn 13, Issue 10, 2013, Pages 4759-4768

  Stournara, Maria E ^a   Xiao, Xingcheng ^b   Qi, Yue ^b,c   Johari, Priya ^a,d   Lu, Peng ^b   Sheldon, Brian W ^a   Gao, Huajian ^a   Shenoy, Vivek B ^a,e  

^a Brown University   (United States)

^b GENERAL MOTORS CORPORATION   (United States)

^c Michigan State University   (United States)

^d SHIV NADAR UNIVERSITY   (India)

^e UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

density functional theory; interface; Li ion battery; molecular dynamics; Si anode

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; ELECTROCHEMICAL ELECTRODES; INTERFACES (MATERIALS); IONS; LITHIUM-ION BATTERIES; MOLECULAR DYNAMICS; ORGANIC POLYMERS; SECONDARY ION MASS SPECTROMETRY; SEGREGATION (METALLOGRAPHY); SILICON;

AB INITIO MOLECULAR DYNAMICS; IN-DEPTH UNDERSTANDING; INTERFACIAL PROPERTY; NANO-STRUCTURED ELECTRODES; NANOSTRUCTURED SI ELECTRODES; SI ANODES; SLIDING RESISTANCE; TIME OF FLIGHT SECONDARY ION MASS SPECTROMETRY;

AMORPHOUS SILICON;

COPPER; ION; LITHIUM; NANOMATERIAL; SILICON;

ARTICLE; CHEMISTRY; ELECTRODE; POWER SUPPLY;

COPPER; ELECTRIC POWER SUPPLIES; ELECTRODES; IONS; LITHIUM; NANOSTRUCTURES; SILICON;

EID: 84885444376     PISSN: 15306984     EISSN: 15306992     Source Type: Journal    
DOI: 10.1021/nl402353k     Document Type: Article

References (52)

1. Sharma, R. A.; Seefurth, R. N. Thermodynamic Properties of the Lithium-Silicon System J. Electrochem. Soc. 1976, 123 (12) 1763-1768
2. Beaulieu, L. Y. Colossal reversible volume changes in lithium alloys Electrochem. Solid State Lett. 2001, 4 (9) A137-A140
3. Hatchard, T. D.; Dahn, J. R. In situ XRD and electrochemical study of the reaction of lithium with amorphous silicon J. Electrochem. Soc. 2004, 151 (6) A838-A842
4. Chan, C. K. High-performance lithium battery anodes using silicon nanowires Nat. Nanotechnol. 2008, 3 (1) 31-35
5. Xiao, X. Improved cycling stability of silicon thin film electrodes through patterning for high energy density lithium batteries J. Power Sources 2011, 196 (3) 1409-1416
6. Kim, H. A Critical Size of Silicon Nano-Anodes for Lithium Rechargeable Batteries Angew. Chem., Int. Ed. 2010, 49 (12) 2146-2149
7. Graetz, J. Highly reversible lithium storage in nanostructured silicon Electrochem. Solid State Lett. 2003, 6 (9) A194-A197
8. Huggins, R. A.; Nix, W. D. Decrepitation Model For Capacity Loss During Cycling of Alloys in Rechargeable Electrochemical Systems Ionics 2000, 6 (1-2) 57-63
9. Liu, X. H. Size-Dependent Fracture of Silicon Nanoparticles During Lithiation ACS Nano 2012, 6 (2) 1522-1531
10. Chen, Z. H.; Christensen, L.; Dahn, J. R. A study of the mechanical and electrical properties of a polymer/carbon black binder system used in battery electrodes J. Appl. Polym. Sci. 2003, 90 (7) 1891-1899
11. Christensen, J. Modeling Diffusion-Induced Stress in Li-Ion Cells with Porous Electrodes J. Electrochem. Soc. 2010, 157 (3) A366-A380
12. Li, H. A high capacity nano-Si composite anode material for lithium rechargeable batteries Electrochem. Solid State Lett. 1999, 2 (11) 547-549
13. Park, M.-H. Silicon Nanotube Battery Anodes Nano Lett. 2009, 9 (11) 3844-3847
14. Magasinski, A. High-performance lithium-ion anodes using a hierarchical bottom-up approach Nat. Mater. 2010, 9 (4) 353-358
15. Xia, S. Strength characterization of Al/Si interfaces: A hybrid method of nanoindentation and finite element analysis Acta Mater. 2009, 57 (3) 695-707
16. Lane, M. Interface fracture Annu. Rev. Mater. Res. 2003, 33, 29-54
17. Martin, L. First principles calculations of solid-solid interfaces: an application to conversion materials for lithium-ion batteries J. Mater. Chem. 2012, 22 (41) 22063-22071
18. Liao, H. Interfacial Mechanics of Carbon Nanotube@ Amorphous-Si Coaxial Nanostructures Adv. Mater. 2011, 23 (37) 4318-4322
19. Howe, J. Y. Improving microstructure of silicon/carbon nanofiber composites as a Li battery anode J. Power Sources 2013, 221, 455-461
20. Magasinski, A. Toward Efficient Binders for Li-Ion Battery Si-Based Anodes: Polyacrylic Acid ACS Appl. Mater. Interfaces 2010, 2 (11) 3004-3010
21. Sun, C.-F. A beaded-string silicon anode ACS Nano 2013, 7 (3) 2717-24
22. Liu, G. Polymers with Tailored Electronic Structure for High Capacity Lithium Battery Electrodes Adv. Mater. 2011, 23 (40) 4679-4683
23. Qi, Y. Threefold Increase in the Young's Modulus of Graphite Negative Electrode during Lithium Intercalation J. Electrochem. Soc. 2010, 157 (5) A558-A566
24. Shenoy, V. B.; Johari, P.; Qi, Y. Elastic softening of amorphous and crystalline Li-Si Phases with increasing Li concentration: A first-principles study J. Power Sources 2010, 195 (19) 6825-6830
25. Wang, X. G.; Smith, J. R. Si/Cu interface structure and adhesion Phys. Rev. Lett. 2005, 95, 15
26. Maranchi, J. P. Interfacial properties of the a-Si/Cu: active-inactive thin-film anode system for lithium-ion batteries J. Electrochem. Soc. 2006, 153 (6) A1246-A1253
27. Haftbaradaran, H. Method to deduce the critical size for interfacial delamination of patterned electrode structures and application to lithiation of thin-film silicon islands J. Power Sources 2012, 206, 357-366
28. Kresse, G.; Furthmuller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput. Mater. Sci. 1996, 6 (1) 15-50
29. Kresse, G.; Furthmuller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B 1996, 54 (16) 11169-11186
30. Balke, N. Real Space Mapping of Li-Ion Transport in Amorphous Si Anodes with Nanometer Resolution Nano Lett. 2010, 10 (9) 3420-3425
31. Johari, P.; Qi, Y.; Shenoy, V. B. The Mixing Mechanism during Lithiation of Si Negative Electrode in Li-Ion Batteries: An Ab Initio Molecular Dynamics Study Nano Lett. 2011, 11 (12) 5494-5500
32. Green, M. Structured silicon anodes for lithium battery applications Electrochem. Solid State Lett. 2003, 6 (5) A75-A79
33. Beattie, S. D. Si electrodes for li-ion batteries-A new way to look at an old problem J. Electrochem. Soc. 2008, 155 (2) A158-A163
34. Chou, C.-Y.; Hwang, G. S. Surface effects on the structure and lithium behavior in lithiated silicon: A first principles study Surf. Sci. 2013, 612, 16-23
35. Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B 1999, 59 (3) 1758-1775
36. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77 (18) 3865-3868
37. Feynman, R. P. Forces in molecules Phys. Rev. 1939, 56 (4) 340-343
38. 2: A First Principles Study Chem. Mater. 2009, 21 (16) 3799-3809
39. Chan, M. K. Y.; Wolverton, C.; Greeley, J. P. First Principles Simulations of the Electrochemical Lithiation and Delithiation of Faceted Crystalline Silicon J. Am. Chem. Soc. 2012, 134 (35) 14362-14374
40. Qi, Y.; Hector, L. G. Adhesion and adhesive transfer at aluminum/diamond interfaces: A first-principles study Phys. Rev. B 2004, 69 (23) 235401
41. Guo, H.; Qi, Y.; Li, X. Adhesion at diamond/metal interfaces: A density functional theory study J. Appl. Phys. 2010, 107 (3) 033722
42. Mattoni, A.; Colombo, L.; Cleri, F. Atomic scale origin of crack resistance in brittle fracture Phys. Rev. Lett. 2005, 95 (11) 115501
43. Hutchinson, J. W.; Suo, Z. Mixed Mode Cracking in Layered Materials Adv. Appl. Mech. 1992, 29, 63-191
44. Zhang, Q. Origin of static friction and its relationship to adhesion at the atomic scale Phys. Rev. B 2007, 75 (14) 144114
45. Soni, S. K. Stress Mitigation during the Lithiation of Patterned Amorphous Si Islands J. Electrochem. Soc. 2012, 159 (1) A38-A43
46. Wang, J. W. Two-Phase Electrochemical Lithiation in Amorphous Silicon Nano Lett. 2013, 13 (2) 709-715
47. Becke, A. D.; Edgecombe, K. E. A Simple Measure of Electron Localization in Atomic and Molecular-Systems J. Chem. Phys. 1990, 92 (9) 5397-5403
48. Silvi, B.; Savin, A. Classification of Chemical-Bonds Based on Topological Analysis of Electron Localization Functions Nature 1994, 371 (6499) 683-686
49. Henkelman, G.; Arnaldsson, A.; Jonsson, H. A fast and robust algorithm for Bader decomposition of charge density Comput. Mater. Sci. 2006, 36 (3) 354-360
50. Howe, J. M.; Laughlin, D. E.; Vasudevan, A. K. A High-Resolution Transmission Electron-Microscopy Investigation of the Delta'-Theta-' Precipitate Structure in an Al-2wt-Percent Li-1 Wt-Percent Cu Alloy Philos. Mag. A 1988, 57 (6) 955-969
51. Chou, C.-Y.; Hwang, G. S. Role of Interface in the Lithiation of Silicon-Graphene Composites: A First Principles Study J. Phys. Chem. C 2013, 117 (19) 9598-9604
52. Qi, Y. Friction anisotropy at Ni(100)/(100) interfaces: Molecular dynamics studies Phys. Rev. B 2002, 66 (8) 085420