Mechanical properties of amorphous LixSi alloys: A reactive force field study

Modelling and Simulation in Materials Science and Engineering

Volumn 21, Issue 7, 2013, Pages

  Fan, Feifei ^a   Huang, Shan ^a   Yang, Hui ^b   Raju, Muralikrishna ^b   Datta, Dibakar ^c   Shenoy, Vivek B ^c,d   Van Duin, Adri C T ^b   Zhang, Sulin ^b   Zhu, Ting ^a  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

^b The Pennsylvania State University   (United States)

^c Brown University   (United States)

^d UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIAXIAL COMPRESSION; ELECTROCHEMICAL BEHAVIORS; ELECTROCHEMICAL CYCLING; HIGH-PERFORMANCE LITHIUM-ION BATTERIES; LITHIUM-ION BATTERY; MECHANICAL RESPONSE; MOLECULAR DYNAMICS SIMULATIONS; REACTIVE FORCE FIELD;

AMORPHOUS ALLOYS; AMORPHOUS SILICON; ANODES; ELECTROCHEMICAL ELECTRODES; EXPERIMENTS; FRACTURE TOUGHNESS; LITHIUM; LITHIUM BATTERIES; MECHANICAL PROPERTIES; METALLIC GLASS; MOLECULAR DYNAMICS; SILICON; SILICON ALLOYS; STRESS ANALYSIS;

LOADING;

EID: 84887078555     PISSN: 09650393     EISSN: 1361651X     Source Type: Journal    
DOI: 10.1088/0965-0393/21/7/074002     Document Type: Article

References (46)

1. Li H, Huang X J, Chen L Q, Wu Z G and Liang Y 1999 A high capacity nano-Si composite anode material for lithium rechargeable batteries Electrochem. Solid State Lett. 2 547-9 (Pubitemid 30507304)
2. Chan C K, Peng H L, Liu G, McIlwrath K, Zhang X F, Huggins R A and Cui Y 2008 High-performance lithium battery anodes using silicon nanowires Nature Nanotechnol. 3 31-5
3. Magasinski A, Dixon P, Hertzberg B, Kvit A, Ayala J and Yushin G 2010 High-performance lithium-ion anodes using a hierarchical bottom-up approach Nature Mater. 9 353-8
4. Liu X H et al 2012 In situ atomic-scale imaging of electrochemical lithiation in silicon Nature Nanotechnol. 7 749-56
5. Beaulieu L Y, Eberman K W, Turner R L, Krause L J and Dahn J R 2001 Colossal reversible volume changes in lithium alloys Electrochem. Solid State Lett. 4 A137-40
6. Liu X H et al 2011 Anisotropic swelling and fracture of silicon nanowires during lithiation Nano Lett. 11 3312-8
7. Lee S W, McDowell M T, Berla L A, Nix W D and Cui Y 2012 Fracture of crystalline silicon nanopillars during electrochemical lithium insertion Proc. Natl Acad. Sci. USA 109 4080-5
8. Liu X H, Zhong L, Huang S, Mao S X, Zhu T and Huang J Y 2012 Size-dependent fracture of silicon nanoparticles during lithiation ACS Nano 6 1522-31
9. Limthongkul P, Jang Y I, Dudney N J and Chiang Y M 2003 Electrochemically-driven solid-state amorphization in lithium-silicon alloys and implications for lithium storage Acta Mater. 51 1103-13
10. Obrovac M N and Christensen L 2004 Structural changes in silicon anodes during lithium insertion/extraction Electrochem. Solid State Lett. 7 A93-6
11. Liu X H, Liu Y, Kushima A, Zhang S L, Zhu T, Li J and Huang J Y 2012 In Situ TEM experiments of electrochemical lithiation and delithiation of individual nanostructures Adv. Energy Mater. 2 722-41
12. Yang H et al 2012 Orientation-dependent interfacial mobility governs the anisotropic swelling in lithiated silicon nanowires Nano Lett. 12 1953-8
13. Liu X H, Fan F, Yang H, Zhang S, Huang J Y and Zhu T 2013 Self-limiting lithiation in silicon nanowires ACS Nano 7 1495-503
14. Wang J W et al 2013 Two-phase electrochemical lithiation in amorphous silicon Nano Lett. 13 709-15
15. McDowell M T, Lee S W, Harris J T, Korgel B A, Wang C, Nix W D and Cui Y 2013 In Situ TEM of two-phase lithiation of amorphous silicon nanospheres Nano Lett. 13 758-64
16. Hertzberg B, Benson J and Yushin G 2011 Ex-situ depth-sensing indentation measurements of electrochemically produced Si-Li alloy films Electrochem. Commun. 13 818-21
17. Chon M J, Sethuraman V A, McCormick A, Srinivasan V and Guduru P R 2011 Real-time measurement of stress and damage evolution during initial lithiation of crystalline silicon Phys. Rev. Lett. 107 045503
18. Soni S K, Sheldon B W, Xiao X C, Verbrugge M W, Ahn D, Haftbaradaran H and Gao H J 2012 Stress mitigation during the lithiation of patterned amorphous Si islands J. Electrochem. Soc. 159 A38-43
19. Kushima A, Huang J Y and Li J 2012 Quantitative fracture strength and plasticity measurements of lithiated silicon nanowires by in situ TEM tensile experiments ACS Nano 6 9425-32
20. Shenoy V B, Johari P and Qi Y 2010 Elastic softening of amorphous and crystalline Li-Si phases with increasing Li concentration: a first-principles study J. Power Sources 195 6825-30
21. Zhao K J, Tritsaris G A, Pharr M, Wang W L, Okeke O, Suo Z G, Vlassak J J and Kaxiras E 2012 Reactive flow in silicon electrodes assisted by the insertion of lithium Nano Lett. 12 4397-403
22. Cui Z W, Gao F, Cui Z H and Qu J M 2012 A second nearest-neighbor embedded atom method interatomic potential for Li-Si alloys J. Power Sources 207 150-9
23. Chevrier V L and Dahn J R 2009 First principles model of amorphous silicon lithiation J. Electrochem. Soc. 156 A454-8
24. Chevrier V L and Dahn J R 2010 First principles studies of disordered lithiated silicon J. Electrochem. Soc. 157 A392-8
25. Zhang Q F, Zhang W X, Wan W H, Cui Y and Wang E G 2010 Lithium insertion in silicon nanowires: an ab initio study Nano Lett. 10 3243-9
26. Huang S and Zhu T 2011 Atomistic mechanisms of lithium insertion in amorphous silicon J. Power Sources 196 3664-8
27. Kim H, Chou C Y, Ekerdt J G and Hwang G S 2011 Structure and properties of Li-Si alloys: a first-principles study J. Phys. Chem. C 115 2514-21
28. Johari P, Qi Y and Shenoy V B 2011 The mixing mechanism during lithiation of Si negative electrode in Li-ion batteries: an ab initio molecular dynamics study Nano Lett. 11 5494-500
29. Zhao K J, Wang W L, Gregoire J, Pharr M, Suo Z G, Vlassak J J and Kaxiras E 2011 Lithium-assisted plastic deformation of silicon electrodes in lithium-ion batteries: a first-principles theoretical study Nano Lett. 11 2962-7
30. Chan M K Y, Wolverton C and Greeley J P 2012 First principles simulations of the electrochemical lithiation and delithiation of faceted crystalline silicon J. Am. Chem. Soc. 134 14362-74
31. Jung S C, Choi J W and Han Y K 2012 Anisotropic volume expansion of crystalline silicon during electrochemical lithium insertion: an atomic level rationale Nano Lett. 12 5342-7
32. Argon A S and Demkowicz M J 2008 What can plasticity of amorphous silicon tell us about plasticity of metallic glasses? Metall. Mater. Trans. A 39 1762-78
33. Schuh C A, Hufnagel T C and Ramamurty U 2007 Overview No 144 - mechanical behavior of amorphous alloys Acta Mater. 55 4067-109 (Pubitemid 46887678)
34. Sethuraman V A, Chon M J, Shimshak M, Srinivasan V and Guduru P R 2010 In situ measurements of stress evolution in silicon thin films during electrochemical lithiation and delithiation J. Power Sources 195 5062-6
35. Demkowicz M J and Argon A S 2004 High-density liquid-like component facilitates plastic flow in a model amorphous silicon system Phys. Rev. Lett. 93 025505
36. Ashby M F and Jones D R H 2012 Engineering Materials vol 1 (Oxford: Butterworth-Heinemann)
37. Wei Y J, Bower A F and Gao H J 2010 Analytical model and molecular dynamics simulations of the size dependence of flow stress in amorphous intermetallic nanowires at temperatures near the glass transition Phys. Rev. B 81 125402
38. Uchic M D, Dimiduk D M, Florando J N and Nix W D 2004 Sample dimensions influence strength and crystal plasticity Science 305 986-9 (Pubitemid 39071769)
39. Zhu T, Li J, Ogata S and Yip S 2009 Mechanics of ultra-strength materials MRS Bull. 34 167-72
40. Zhu T and Li J 2010 Ultra-strength materials Prog. Mater. Sci. 55 710-57
41. Greer J R and De Hosson J T M 2011 Plasticity in small-sized metallic systems: intrinsic versus extrinsic size effect Prog. Mater. Sci. 56 654-724
42. Volkert C A, Donohue A and Spaepen F 2008 Effect of sample size on deformation in amorphous metals J. Appl. Phys. 103 083539 (Pubitemid 351623560)
43. Schuh C A and Lund A C 2003 Atomistic basis for the plastic yield criterion of metallic glass Nature Mater. 2 449-52
44. van Duin A C T, Dasgupta S, Lorant F and Goddard W A 2001 ReaxFF: a reactive force field for hydrocarbons J. Phys. Chem. A 105 9396-409
45. van Duin A C T, Strachan A, Stewman S, Zhang Q S, Xu X and Goddard W A 2003 ReaxFF(SiO) reactive force field for silicon and silicon oxide systems J. Phys. Chem. A 107 3803-11
46. Beaulieu L Y, Hatchard T D, Bonakdarpour A, Fleischauer M D and Dahn J R 2003 Reaction of Li with alloy thin films studied by in situ AFM J. Electrochem. Soc. 150 A1457-64