Abstract
The design and development of battery materials has emerged as a key enabler of our current technological era. Objectives of improving the capacity, rate capabilities, safety, economic feasibility and sustainability of battery systems stand behind efforts to innovate materials and their implementation. To glean insights into origins of performance in battery materials, a raft of computational tools are harnessed, many of which are surveyed in the pages of this book. The design of battery materials is a multidisciplinary challenge, which requires the involvement of scientists and engineers from diverse fields. The development and implementation of effective computational methods for the study of these battery materials and their behaviour is where these aspects are truly integrated. The content in this book provides fascinating insights into the plethora of intertwined physical and chemical phenomena at play in applied battery materials, and showcases numerous ingenious approaches to examine these through the aid of computational techniques.
References
V.L. Deringer, Modelling and understanding battery materials with machine-learning-driven atomistic simulations. J. Phys. Energy 2(4), 041003 (2020)
A. Bhowmik et al., A perspective on inverse design of battery interphases using multi-scale modelling, experiments and generative deep learning. Energy Storage Mater. 21, 446–456 (2019)
K. Smith, et al., Computational Design of Batteries from Materials to Systems, National Renewable Energy Lab.(NREL), Golden, CO (United States) (2017)
S. Curtarolo et al., The high-throughput highway to computational materials design. Nat. Mater. 12(3), 191–201 (2013)
A. Van der Ven et al., Rechargeable alkali-ion battery materials: theory and computation. Chem. Rev. 120(14), 6977–7019 (2020)
G. Ceder, Opportunities and challenges for first-principles materials design and applications to Li battery materials. MRS Bull. 35(9), 693–701 (2010)
T.R. Juran, M. Smeu, Hybrid density functional theory modeling of Ca, Zn, and Al ion batteries using the Chevrel phase Mo 6 S 8 cathode. Phys. Chem. Chem. Phys. 19(31), 20684–20690 (2017)
G. Hautier et al., Phosphates as lithium-ion battery cathodes: an evaluation based on high-throughput ab initio calculations. Chem. Mater. 23(15), 3495–3508 (2011)
G. Hautier et al., Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations. J. Mater. Chem. 21(43), 17147–17153 (2011)
Y. Wang, Y. Li, Ab initio prediction of two-dimensional Si 3 C enabling high specific capacity as an anode material for Li/Na/K-ion batteries. J. Mater. Chem. A 8(8), 4274–4282 (2020)
T. Zhang et al., Understanding electrode materials of rechargeable lithium batteries via DFT calculations. Prog. Nat. Sci. Mater. Int. 23(3), 256–272 (2013)
Q. He et al., Density functional theory for battery materials. Energy Environ. Mater. 2(4), 264–279 (2019)
M. Ebner et al., Tortuosity anisotropy in lithium-ion battery electrodes. Adv. Energy Mater. 4(5), 1301278 (2014)
M. So et al., Mechanism of silicon fragmentation in all-solid-state battery evaluated by discrete element method. J. Power Sour. 546, 231956 (2022)
V. Becker et al., Modeling the influence of particle shape on mechanical compression and effective transport properties in granular lithium-ion battery electrodes. Energ. Technol. 9(6), 2000886 (2021)
F. Shuang, K.E. Aifantis, A first molecular dynamics study for modeling the microstructure and mechanical behavior of Si nanopillars during lithiation. ACS Appl. Mater. Interfaces. 13(18), 21310–21319 (2021)
S. Loftager, J.M. García-Lastra, T. Vegge, A density functional theory study of the ionic and electronic transport mechanisms in LiFeBO3 battery electrodes. J. Phys. Chem. C 120(33), 18355–18364 (2016)
T. Flack et al., Many-Particle Li Ion dynamics in LiMPO4 olivine phosphates (M = Mn, Fe). J. Phys. Chem. C 126(30), 12339–12347 (2022)
T. Das et al., Structural, dynamic, and diffusion properties of a Li 6 (PS 4) SCl superionic conductor from molecular dynamics simulations; prediction of a dramatically improved conductor. J Mater Chem A 10(30), 16319–16327 (2022)
L. Van Duong, M.T. Nguyen, Y.A. Zulueta, Unravelling the alkali transport properties in nanocrystalline A 3 OX (A= Li, Na, X= Cl, Br) solid state electrolytes. A theoretical prediction. RSC Adv. 12(31), 20029–20036 (2022)
Y.A. Zulueta, M.T. Nguyen, J.A. Dawson, Boosting Li-ion transport in transition-metal-doped Li2SnO3. Inorg. Chem. 59(16), 11841–11846 (2020)
A. Hagopian et al., Importance of halide ions in the stabilization of hybrid Sn-based coatings for lithium electrodes. ACS Appl. Mater. Interfaces. 14(8), 10319–10326 (2022)
A. Hagopian et al., Ab initio modelling of interfacial electrochemical properties: beyond implicit solvation limitations. J. Phys.: Condens. Matter. 33(30), 304001 (2021)
E.R. Fadel et al., Role of solvent-anion charge transfer in oxidative degradation of battery electrolytes. Nat. Commun. 10(1), 3360 (2019)
A. Hagopian et al., Morphology evolution and dendrite growth in Li-and Mg-metal batteries: a potential dependent thermodynamic and kinetic multiscale ab initio study. Electrochim. Acta 353, 136493 (2020)
X. Tang et al., Recovering large-scale battery aging dataset with machine learning. Patterns 2(8), 100302 (2021)
K. Liu et al., A data-driven approach with uncertainty quantification for predicting future capacities and remaining useful life of lithium-ion battery. IEEE Trans. Industr. Electron. 68(4), 3170–3180 (2020)
J.T. Buchman, et al., Nickel enrichment of next-generation NMC nanomaterials alters material stability, causing unexpected dissolution behavior and observed toxicity to S. oneidensis MR-1 and D. magna. Environ. Sci. Nano, 2020. 7(2), 571–587.
S. Farran, Deep-sea mining and the potential environmental cost of ‘going green’ in the Pacific. Environ. Law Rev. 24(3), 173–190 (2022)
A. Kung et al., Governing deep sea mining in the face of uncertainty. J. Environ. Manage. 279, 111593 (2021)
R. Sharma, Environmental issues of deep-sea mining. Procedia Earth Planet. Sci. 11, 204–211 (2015)
N.C. Mestre et al., Environmental hazard assessment of a marine mine tailings deposit site and potential implications for deep-sea mining. Environ. Pollut. 228, 169–178 (2017)
M.C. Díaz-Ramírez et al., Battery manufacturing resource assessment to minimise component production environmental impacts. Sustainability 12(17), 6840 (2020)
J. Dunn et al., Circularity of lithium-ion battery materials in electric vehicles. Environ. Sci. Technol. 55(8), 5189–5198 (2021)
Y. Liang et al., A review of rechargeable batteries for portable electronic devices. InfoMat 1(1), 6–32 (2019)
X. Shen, et al., Advanced electrode materials in lithium batteries: retrospect and prospect. Energy Mater. Adva. 2021 (2021)
H. Löbberding et al., From cell to battery system in BEVs: Analysis of system packing efficiency and cell types. World Electr. Veh. J. 11(4), 77 (2020)
M.S. Whittingham, Lithium Batteries: 50 Years of Advances to Address the Next 20 Years of Climate Issues, (ACS Publications, 2020), pp. 8435–8437
A. Bhowmik et al., Implications of the battery 2030+ AI-assisted toolkit on future low-TRL battery discoveries and chemistries. Adv. Energy Mater. 12(17), 2102698 (2022)
M. Bini et al., Rechargeable Lithium Batteries: Key Scientific and Technological Challenges, in Rechargeable Lithium Batteries. (Elsevier, 2015), pp.1–17
S. Ferrari et al., Solid-state post Li metal ion batteries: a sustainable forthcoming reality? Adv. Energy Mater. 11(43), 2100785 (2021)
G.-C. Ri et al., First-principles study of ternary graphite compounds cointercalated with alkali atoms (Li, Na, and K) and alkylamines towards alkali ion battery applications. J. Power Sources 324, 758–765 (2016)
Author information
Authors and Affiliations
Corresponding author
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 2024 The Author(s), under exclusive license to Springer Nature Switzerland AG
About this chapter
Cite this chapter
Hanaor, D.A.H. (2024). Introduction: Battery Materials: Bringing It All Together for Tomorrow’s Energy Storage Needs. In: Hanaor, D.A.H. (eds) Computational Design of Battery Materials. Topics in Applied Physics, vol 150. Springer, Cham. https://doi.org/10.1007/978-3-031-47303-6_1
Download citation
DOI: https://doi.org/10.1007/978-3-031-47303-6_1
Published:
Publisher Name: Springer, Cham
Print ISBN: 978-3-031-47302-9
Online ISBN: 978-3-031-47303-6
eBook Packages: Physics and AstronomyPhysics and Astronomy (R0)