Numerical investigation on structural evolution and mechanical behaviour of amorphous silicon Li ion battery anodes

Poster

Sitinamaluwa, Hansinee, Wang, Mingchao, Will, Geoffrey, Senadeera, Wijitha, Ling, Ming, Zhang, Shanqing and Yan, Cheng. 2015. "Numerical investigation on structural evolution and mechanical behaviour of amorphous silicon Li ion battery anodes." 9th International Mesostructured Materials Symposium (IMMS-9). Brisbane, Australia 17 - 20 Aug 2015 Brisbane, Australia.
Paper/Presentation Title

Numerical investigation on structural evolution and mechanical behaviour of amorphous silicon Li ion battery anodes

Presentation TypePoster
AuthorsSitinamaluwa, Hansinee (Author), Wang, Mingchao (Author), Will, Geoffrey (Author), Senadeera, Wijitha (Author), Ling, Ming (Author), Zhang, Shanqing (Author) and Yan, Cheng (Author)
Year2015
Place of PublicationBrisbane, Australia
Web Address (URL) of Paperhttp://www.rsc.org/events/detail/18750/9th-international-mesostructured-materials-symposium
Conference/Event9th International Mesostructured Materials Symposium (IMMS-9)
Event Details
9th International Mesostructured Materials Symposium (IMMS-9)
Event Date
17 to end of 20 Aug 2015
Event Location
Brisbane, Australia
Abstract

Silicon (Si) is widely regarded as one of the most promising anode materials for Li ion battery (LIB) due to its high theoretical specific capacity. However, the volume change (~300%) during lithiation/delithiation results in poor mechanical integrity, which impedes its commercialization. To address this issue, a better understanding of the atomistic mechanisms behind lithiation is necessary. In this work, the atomic structure and stress evolution during lithiation/delithiation was investigated on an amorphous silicon film (2.7 nm) using molecular dynamics. Steep stress gradients were observed when the lithium content in the anode is very low (<Li0.5Si). Plastic flow and stress relaxation are dominant in higher Li concentrations. The microstructure evolution during lithiation process is associated with the break of covalent amorphous structure into small clusters, when Li concentration exceeds ~Li0.5Si. At a low Li concentration, the sharp stress increase is due to the elastic deformation of the covalent Si lattice. The Radial Distribution Function (RDF) analysis revealed a defective amorphous structure in silicon film after a complete lithiation/delithiation cycle, which is attributed to breaking down of covalent silicon network and subsequent plastic flow. These results are believed to be able to help improve the materials selection and design of next generation Li ion battery.

KeywordsLi ion battery, anode, mechanical behaviour
ANZSRC Field of Research 2020401703. Energy generation, conversion and storage (excl. chemical and electrical)
Public Notes

Poster. c. 2016 QUT.

Byline AffiliationsQueensland University of Technology
Griffith University
Institution of OriginUniversity of Southern Queensland
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Kosse, Vladis and Senadeera, Wijitha. 2011. "Innovative approaches to teaching engineering drawing at tertiary institutions." International Journal of Mechanical Engineering Education. 39 (4), pp. 323-333. https://doi.org/10.7227/IJMEE.39.4.5
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Thibbotuwawa, N., Oloyede, A., Senadeera, W. and Gu, Y. T.. 2014. "Hyperelastic constitutive relationship for the strain-rate dependent behavior of shoulder and other joint cartilages." Goh, James (ed.) 15th International Conference on Biomedical Engineering (ICBME 2013). Singapore 04 - 07 Dec 2013 Heidelberg, Germany. https://doi.org/10.1007/978-3-319-02913-9_65
Model for internal porosity development of different shaped foods
Senadeera, Wijitha. 2014. "Model for internal porosity development of different shaped foods." Thilakarathne, B. M. K. S., Rathnayake, H. M. A. P., Champa, W. A. H. and Wasala, W. M. C. B. (ed.) International Research Symposium on Postharvest Technology 2014: Safe Food for Healthy Life. Anuradapura, Sri-Lanka 19 Jun 2014 Anuradapura, Sri-Lanka.
A novel approach for numerical simulation of plant tissue shrinkage during drying
Karunasena, H. C. P., Senadeera, W., Brown, R. J. and Gu, Y. T.. 2014. "A novel approach for numerical simulation of plant tissue shrinkage during drying." Thilakaratne, B. M. K. S., Rathnayake, H. M. A. P., Champa, W. A. H. and Wasala, W. M. C. B. (ed.) International Research Symposium on Postharvest Technology 2014: Safe Food for Healthy Life. Anuradapura, Sri-Lanka 19 Jun 2014 Anuradapura, Sri-Lanka.
Carbon-based silicon nanohybrid anode materials for rechargeable lithium ion batteries
Sitinamaluwa, Hansinee, Zhang, Shanqing, Senadeera, Wijitha, Will, Geoffrey and Yan, Cheng. 2016. "Carbon-based silicon nanohybrid anode materials for rechargeable lithium ion batteries." Materials Technology: Advanced Performance Materials. 31 (14), pp. 872-883. https://doi.org/10.1080/10667857.2015.1104824
Strained graphitic carbon nitride for hydrogen purification
de Silva, S. W., Du, A., Senadeera, W. and Gu, Y.. 2017. "Strained graphitic carbon nitride for hydrogen purification." Journal of Membrane Science. 528, pp. 201-205. https://doi.org/10.1016/j.memsci.2017.01.034
Physical mechanisms underlying the strain-rate-dependent mechanical behavior of kangaroo shoulder cartilage
Thibbotuwawa, Namal, Oloyede, Adekunle, Li, Tong, Singh, Sanjileena, Senadeera, Wijitha and Gu, YuanTong. 2015. "Physical mechanisms underlying the strain-rate-dependent mechanical behavior of kangaroo shoulder cartilage." Applied Physics Letters. 107 (10). https://doi.org/10.1063/1.4929498
Drying characteristics and quality of grape under physical pretreatment
Adiletta, G., Russo, P., Senadeera, W. and Di Matteo, M.. 2016. "Drying characteristics and quality of grape under physical pretreatment." Journal of Food Engineering. 172, pp. 9-18. https://doi.org/10.1016/j.jfoodeng.2015.06.031
SPH-DEM approach to numerically simulate the deformation of three‑dimensional RBCs in non‑uniform capillaries
Polwaththe-Gallage, Hasitha-Nayanajith, Saha, Suvash C., Sauret, Emily, Flower, Robert, Senadeera, Wijitha and Gu, YuanTong. 2016. "SPH-DEM approach to numerically simulate the deformation of three‑dimensional RBCs in non‑uniform capillaries." BioMedical Engineering OnLine. 15 (2 (Supplement)), pp. 349-370. https://doi.org/10.1186/s12938-016-0256-0
Novel trends in numerical modelling of plant food tissues and their morphological changes during drying - a review
Rathnayaka Mudiyanselage, C. M., Karunasena, H. C. P., Gu, Y. T., Guan, L. and Senadeera, W.. 2017. "Novel trends in numerical modelling of plant food tissues and their morphological changes during drying - a review." Journal of Food Engineering. 194, pp. 24-39. https://doi.org/10.1016/j.jfoodeng.2016.09.002
An artificial neutral network (ANN) model for predicting biodiesel kinetic viscosity as a function of temperature and chemical compositions
Jahirul, M. L., Senadeera, W., Brooks, P., Brown, R. J., Situ, R., Pham, P. X. and Masri, A. R.. 2013. "An artificial neutral network (ANN) model for predicting biodiesel kinetic viscosity as a function of temperature and chemical compositions." Piantadosi, J., Anderssen, R. S. and Boland, J. (ed.) 20th International Congress on Modelling and Simulation (MODSIM2013). Adelaide, Australia 01 - 06 Dec 2013 Australia. Modelling and Simulation Society of Australia and New Zealand . https://doi.org/10.36334/modsim.2013.G6.jahirul
A variable diffusivity model for the drying of spherical food particulates
Walker, Lauren and Senadeera, Wijitha. 2014. "A variable diffusivity model for the drying of spherical food particulates." Applied Mechanics and Materials. 553, pp. 94-99. https://doi.org/10.4028/www.scientific.net/AMM.553.94
Optimisation of bio-oil extraction process from Beauty Leaf (Calophyllum inophyllum) oil seed as a second generation biodiesel source
Jahirul, M. I., Brown, J. R., Senadeera, W., Aswath, N., Laing, C., Leski-Taylor, J. and Rasul, M. G.. 2013. "Optimisation of bio-oil extraction process from Beauty Leaf (Calophyllum inophyllum) oil seed as a second generation biodiesel source." Procedia Engineering. 56, pp. 619-624. https://doi.org/10.1016/j.proeng.2013.03.168
Influence of drying conditions on the moisture diffusion and fluidization quality during multi-stage fluidized bed drying of bovine intestine for pet food
Senadeera, W., Alves-Filho, O. and Eikevik, T.. 2013. "Influence of drying conditions on the moisture diffusion and fluidization quality during multi-stage fluidized bed drying of bovine intestine for pet food." Food and Bioproducts Processing. 91 (C4), pp. 549-557. https://doi.org/10.1016/j.fbp.2013.08.008
Simulation of plant cell shrinkage during drying – a SPH–DEM approach
Karunasena, H. C. P., Senadeera, W., Brown, R. J. and Gu, Y. T.. 2014. "Simulation of plant cell shrinkage during drying – a SPH–DEM approach." Engineering Analysis with Boundary Elements. 44, pp. 1-18. https://doi.org/10.1016/j.enganabound.2014.04.004
Neutral and charged boron-doped fullerenes for CO2 adsorption
de Silva, Suchitra W., Du, Aijun, Senadeera, Wijitha and Gu, YuanTong. 2014. "Neutral and charged boron-doped fullerenes for CO2 adsorption." Beilstein Journal of Nanotechnology. 5, pp. 413-418. https://doi.org/10.3762/bjnano.5.49
Drying kinetics, quality changes and shrinkage of two grape varieties of Italy
Senadeera, W., Adiletta, G., Di Matteo, M. and Russo, P.. 2014. "Drying kinetics, quality changes and shrinkage of two grape varieties of Italy." Applied Mechanics and Materials. 553, pp. 362-366. https://doi.org/10.4028/www.scientific.net/AMM.553.362
A coupled SPH-DEM model for micro-scale structural deformations of plant cells during drying
Karunasena, H. C. P., Senadeera, W., Gu, Y. T. and Brown, R. J.. 2014. "A coupled SPH-DEM model for micro-scale structural deformations of plant cells during drying." Applied Mathematical Modelling: simulation and computation for engineering and environmental systems. 38 (15-16), pp. 3781-3801. https://doi.org/10.1016/j.apm.2013.12.004
Physio-chemical assessment of beauty leaf (Calophyllum inophyllum)as second-generation biodiesel feedstock
Jahirul, M. I., Brown, R. J., Senadeera, W., Ashwath, N., Rasul, M. G., Rahman, M. M., Hossain, Farhad M., Moghaddam, Lalehvash, Islam, M. A. and O'Hara, I. M.. 2015. "Physio-chemical assessment of beauty leaf (Calophyllum inophyllum)as second-generation biodiesel feedstock." Energy Reports. 1, pp. 204-215. https://doi.org/10.1016/j.egyr.2015.10.003
Investigation of the mechanical behavior of kangaroo humeral head cartilage tissue by a porohyperelastic model based on the strain-rate-dependent permeability
Thibbotuwawa, Namal, Oloyede, Adekunle, Senadeera, Wijitha, Li, Tong and Gu, YuanTong. 2015. "Investigation of the mechanical behavior of kangaroo humeral head cartilage tissue by a porohyperelastic model based on the strain-rate-dependent permeability." Journal of The Mechanical Behavior of Biomedical Materials. 51, pp. 248-259. https://doi.org/10.1016/j.jmbbm.2015.07.018
Estimation of biodiesel properties from chemical composition – an artificial neural network (ANN) approach
Jahirul, M. I., Senadeera, W., Brown, R. J. and Moghaddam, L.. 2014. "Estimation of biodiesel properties from chemical composition – an artificial neural network (ANN) approach." International Scientific Journal of Environmental Science. 3 (3), pp. 1-7.
Analysis of strain-rate dependent mechanical behavior of single chondrocyte: a finite element study
Gu, YuanTong, Nguyen, Trung Dung, Oloyede, Adekunle and Senadeera, Wijitha. 2014. "Analysis of strain-rate dependent mechanical behavior of single chondrocyte: a finite element study." International Journal of Computational Methods. 11 (1 (Supplement)), pp. 1344005-1. https://doi.org/10.1142/S0219876213440052
A particle based model to simulate microscale morphological changes of plant tissues during drying
Karunasena, H. C. P., Senadeera, W., Brown, R. J. and Gu, Y. T.. 2014. "A particle based model to simulate microscale morphological changes of plant tissues during drying." Soft Matter. 10 (29), pp. 5249-5268. https://doi.org/10.1039/c4sm00526k
A mesh free model for plant tissue deformations during drying
Karunasena, H. C. P., Senadeera, W., Brown, R. J. and Gu, Y. T.. 2014. "A mesh free model for plant tissue deformations during drying." Australian and New Zealand Industrial and Applied Mathematics (ANZIAM) Journal. 55 (EMAC2013), pp. C110-C137.
The influence of abrasive pretreatment on hot air drying of grape
Adiletta, Giuseppina, Senadeera, Wijitha, Liguori, Loredana, Crescitelli, Alessio, Albanese, Donatella and Russo, Paula. 2015. "The influence of abrasive pretreatment on hot air drying of grape." Food and Nutrition Sciences. 6, pp. 355-364. https://doi.org/10.4236/fns.2015.63036
Numerical investigation of plant tissue porosity and its influence on cellular level shrinkage during drying
Karunasena, H. C. P., Gu, Y. T., Brown, R. J. and Senadeera, W.. 2015. "Numerical investigation of plant tissue porosity and its influence on cellular level shrinkage during drying." Biosystems Engineering. 132, pp. 71-87. https://doi.org/10.1016/j.biosystemseng.2015.02.002
Influence of drying conditions on the moisture diffusion during single stage and two stage fluidized bed drying of bovine intestine for pet food
Alves-Filho, O., Senadeera, W. and Eikevik, T.. 2013. "Influence of drying conditions on the moisture diffusion during single stage and two stage fluidized bed drying of bovine intestine for pet food." Goncharova-Alves, S., Alves-Filho, O. and Eikevik, T. M. (ed.) 6th Nordic Drying Conference (NDC2013). Copenhagen, Denmark 05 - 07 Jun 2013 Copenhagen, Denmark.
Drying condition effects on fluidization quality and fluidization velocity at initial and final stages of cubical particulates for pet food
Alves-Filho, O., Senadeera, W. and Eikevik, T.. 2013. "Drying condition effects on fluidization quality and fluidization velocity at initial and final stages of cubical particulates for pet food." Goncharova-Alves, S., Alves-Filho, O. and Eikevik, T. M. (ed.) 6th Nordic Drying Conference (NDC2013). Copenhagen, Denmark 05 - 07 Jun 2013 Copenhagen, Denmark.
Application of meshfree methods to numerically simulate microscale deformations of different plant food materials during drying
Karunasena, H. C. P., Brown, R. J., Gu, Y. T. and Senadeera, W.. 2015. "Application of meshfree methods to numerically simulate microscale deformations of different plant food materials during drying." Journal of Food Engineering. 146, pp. 209-226. https://doi.org/10.1016/j.jfoodeng.2014.09.011
The use of artificial neural networks for identifying sustainable biodiesel feedstocks
Jahirul, Mohammed I., Brown, Richard J., Senadeera, Wijitha, O'Hara, Ian M. and Ristovski, Zoran D.. 2013. "The use of artificial neural networks for identifying sustainable biodiesel feedstocks." Energies. 6 (8), pp. 3764-3806. https://doi.org/10.3390/en6083764
Scanning electron microscopic study of microstructure of gala apples during hot air drying
Karunasena, H. C. P., Hesami, P., Senadeera, W., Gu, Y. T., Brown, R. J. and Oloyede, A.. 2014. "Scanning electron microscopic study of microstructure of gala apples during hot air drying." Drying Technology: an international journal. 32 (4), pp. 455-468. https://doi.org/10.1080/07373937.2013.837479
Numerical investigation of case hardening of plant tissue during drying and its influence on the cellular-level shrinkage
Karunasena, H. C. P., Gu, Y.T., Brown, R. J. and Senadeera, W.. 2015. "Numerical investigation of case hardening of plant tissue during drying and its influence on the cellular-level shrinkage." Drying Technology: an international journal. 33 (6), pp. 713-734. https://doi.org/10.1080/07373937.2014.982759
Biodiesel production from non-edible beauty leaf (Calophyllum inophyllum) oil: process pptimization using response surface methodology (RSM)
Jahirul, Mohammad I., Koh, Wenyong, Brown, Richard J., Senadeera, Wijitha, O'Hara, Ian and Moghaddam, Lalehvash. 2014. "Biodiesel production from non-edible beauty leaf (Calophyllum inophyllum) oil: process pptimization using response surface methodology (RSM)." Energies. 7 (8), pp. 5317-5331. https://doi.org/10.3390/en7085317
Numerical Modeling of Morphological Changes of Food Plant Materials during Drying
Karunasena, H. C. P. and Senadeera Wijitha. 2017. "Numerical Modeling of Morphological Changes of Food Plant Materials during Drying ." Zhang, Min, Bhandari, Bhesh and Fang, Zhongxiang (ed.) Handbook of Drying of Vegetables and Vegetable Products. United Kingdom. CRC Press. pp. 387-427
Estimating life cycle cost for a product family design: The challenges
Suteja, T. J., Karim, A., Yarlagadda, P. K. D. V. and Yan, C.. 2017. "Estimating life cycle cost for a product family design: The challenges." 1st International Conference on Informatics, Technology and Engineering (INCITE 2017). Indonesia 24 - 25 Aug 2017 United Kingdom. https://doi.org/10.1088/1757-899X/273/1/012026
Investigation on Temperature-Dependent Electrical Conductivity of Carbon Nanotube/Epoxy Composites for Sustainable Energy Applications
Njuguna, Michael K., Galpaya, Dilini, Yan, Cheng, Colwell, Colwell, Will, Geoffrey, Hu, Ning, Yarlagadda, Prasad and Bell, John M.. 2015. "Investigation on Temperature-Dependent Electrical Conductivity of Carbon Nanotube/Epoxy Composites for Sustainable Energy Applications." Journal of Nanoscience and Nanotechnology. 15 (9), pp. 6957-6964. https://doi.org/10.1166/jnn.2015.10514
Tensile properties of Si nanowires with faulted stacking layers
Zhan, Haifei, Gu, Yuantong, Yan, Cheng and Yarlagadda, Prasad K. D. V.. 2014. "Tensile properties of Si nanowires with faulted stacking layers." Science of Advanced Materials. 6 (7), pp. 1489-1492. https://doi.org/10.1166/sam.2014.1800
An Activity and Resource Advisory System for Manufacturing Process Chains Selection at the Early Stage of Product Development
The, Jaya Suteja, Yarlagadda, Prasad K. D. V., Karim, Azharul and Yan, Cheng. 2014. "An Activity and Resource Advisory System for Manufacturing Process Chains Selection at the Early Stage of Product Development." 3rd International Conference on Materials and Products Manufacturing Technology (ICMPMT 2013). China 25 - 26 Sep 2013 Scientific.Net. https://doi.org/10.4028/www.scientific.net/AMR.834-836.1927
Bending properties of Ag nanowires with pre-existing surface defects
Zhan, H. F., Gu, Y. T., Yan, C. and Yarlagadda, P. K. D. V.. 2014. "Bending properties of Ag nanowires with pre-existing surface defects." Computational Materials Science. 81, pp. 45-51. https://doi.org/10.1016/j.commatsci.2013.05.032
The Drying Constant and its Effect on the Shrinkage Constant of Different-Shaped Food Particulates
Senadeera, Wijitha. 2008. "The Drying Constant and its Effect on the Shrinkage Constant of Different-Shaped Food Particulates." International Journal of Food Engineering. 4 (8). https://doi.org/10.2202/1556-3758.1219
Drying constant and shrinkage constant relations of different shaped food particulates: empirical models
Senadeera, W.. 2008. "Drying constant and shrinkage constant relations of different shaped food particulates: empirical models." Thorat, B. N. and Mujumdar, A. S. (ed.) 16th International Drying Symposium (IDS 2008). Hyderabad, India 09 - 12 Nov 2008 https://doi.org/10.1080/07373930903221812
Fluidization characteristics of moist food particles
Senadeera, Wijitha, Wijesinghe, Bandu, Young, Gordon and Bhandari, Bhesh. 2006. "Fluidization characteristics of moist food particles." International Journal of Food Engineering. 2 (1), pp. 1-13. https://doi.org/10.2202/1556-3758.1047
Modeling dimensional shrinkage of shaped foods in fluidized bed drying
Senadeera, Wijitha, Bhandari, Bhesh R., Young, Gordon and Wijesinghe, Bandu. 2005. "Modeling dimensional shrinkage of shaped foods in fluidized bed drying." Journal of Food Processing and Preservation. 29 (2), pp. 109-119. https://doi.org/10.1111/j.1745-4549.2005.00017.x
Influence of shapes of selected vegetable materials on drying kinetics during fluidized bed drying
Senadeera, Wijitha, Bhandari, Bhesh R., Young, Gordon and Wijesinghe, Bandu. 2003. "Influence of shapes of selected vegetable materials on drying kinetics during fluidized bed drying." Journal of Food Engineering. 58 (3), pp. 277-283. https://doi.org/10.1016/S0260-8774(02)00386-2
Methods for effective fluidization of particulate food materials
Senadeera, Wijitha, Bhandari, Bhesh R., Young, Gordon and Wijesinghe, Bandu. 2000. "Methods for effective fluidization of particulate food materials." Drying Technology: an international journal. 18 (7), pp. 1537-1557. https://doi.org/10.1080/07373930008917792
Physical properties and fluidization behaviour of fresh green bean particulates during fluidized bed drying
Senadeera, W., Bhandari, B., Young, G. and Wijesinghe, B.. 2000. "Physical properties and fluidization behaviour of fresh green bean particulates during fluidized bed drying." Food and Bioproducts Processing. 78 (C1), pp. 43-47. https://doi.org/10.1205/096030800532707