Publications
A comprehensive list of my peer-reviewed publications. For a full list and citation metrics, please visit my Google Scholar profile or ResearchGate profile.
Review Paper, First Author
Unlocking the secrets of ideal fast ion conductors for all-solid-state batteries
K. Sau*, S. Takagi, T. Ikeshoji, K. Kisu, R. Sato, E. C. dos Santos, H. Li, R. Mohtadi*, S. Orimo* – Communications Materials, 5, 122 (2024).
Peer-Reviewed Journals, First Author
Role of Cation Size on Order-Disorder Phase Transition and Cation Hopping Mechanism based on LiCB11H12
K. Sau*, S. Takagi, T. Ikeshoji, K. Kisu, R. Sato, R. Orimo. – Mater. Adv., 4 (10), 2269-2280 (2023) (Front Cover).
Insights of cationic diffusion in nickel-based honeycomb layered tellurates using molecular dynamics simulation
K. Sau*, T. Ikeshoji. – Solid State Ionics, 383, 115982-91 (2022).
Ring mechanism of fast Na+ ion transport in Na2LiFeTeO6: Insight from molecular dynamics simulation
K. Sau*, T. Ikeshoji. – Physical Review Materials, 6, 045406-10 (2022).
Colossal barocaloric effects in the complex hydride Li2B12H12
K. Sau*, T. Ikeshoji, S. Takagi, S. Orimo, D. Errandonea, D. Chu, C. Cazorla. – Scientific Reports, 11, 11915 (2021).
Comparative Molecular Dynamics Study of the Roles of Anion–Cation and Cation–Cation Correlation in Cation Diffusion in Li2B12H12 and LiCB11H12
K. Sau*, T. Ikeshoji, S. Kim, S. Takagi, S. Orimo. – Chemistry of Materials, 33, 2357-69 (2021).
Origin of Fast Ion Conduction in Na3PS4: Insight from Molecular Dynamics Study
K. Sau*, T. Ikeshoji. – Journal of Physical Chemistry C, 124, 20671-81 (2020).
Role of divalent cation (Ba) substitution in the Li+ ion conductor LiTi2(PO4)3: A molecular dynamics study
K. Sau*, T. Ikeshoji, S. Roy. – Physical Chemistry Chemical Physics, 22, 14471-9 (2020) (Inside Back Cover).
Reorientational motion and Li+-ion transport in Li2B12H12 system: Molecular dynamics study
K. Sau*, T. Ikeshoji, S. Kim, S. Takagi, K. Akagi, S. Orimo. – Physical Review Materials, 3, 1-10 (2019).
Influence of ion-ion correlation on Na+ transport in Na2Ni2TeO6: molecular dynamics study
K. Sau*. – Ionics, 22, 2379-85 (2016).
Role of Ion-Ion Correlations on Fast Ion Transport: Molecular Dynamics Simulation of Na2Ni2TeO6
K. Sau*, K. P. Kumar. – Journal of Physical Chemistry C, 119, 18030-7 (2015).
Ion Transport in Na2M2TeO6: Insights from Molecular Dynamics Simulation
K. Sau*, K. P. Kumar. – Journal of Physical Chemistry C, 119, 1651-8 (2015).
Peer-Reviewed Journals, Non-First Author
Hydrogen Absorption Promoted by Surface Melting: Thermodynamic Criteria for High-Pressure Polyhydride Synthesis
R. Sato, L. Conway, D. Zhang, C. Pickard, K. Akagi, K. Sau, H. Li, S. Orimo – Proc. Natl. Acad. Sci. 122(5), (2025).
Colossal Reversible Barocaloric Effects in a Plastic Crystal Mediated by Lattice Vibrations and Ion Diffusion
M. Zeng, C. Escorihuela-Sayalero, T. Ikeshoji, S. Takagi, S. Kim, S. Orimo, M. Barrio, J. Tamarit, P. Lloveras*, C. Cazorla*, K. Sau* – Adv. Sci., 11, 2306488 (2024).
Explore the Ionic Conductivity Trends on B12H12 Divalent Closo-type Complex Hydride Electrolytes.
E. C. dos Santos, R. Sato, K. Kisu, K. Sau, X. Jia, F. Yang, S. Orimo, H. Li – Chem. Mater., 35, 5996−6004 (2023).
Topological Data Analysis of Ion Migration Mechanism.
R. Sato, K. Akagi, S. Takagi, K. Sau, K. Kisu, H. Li, S. Orimo – J. Chem. Phys. 158 (14) (2023).
Fast divalent conduction in MB12H12–12H2O (M = Zn, Mg) complex hydrides: effects of rapid crystal water exchange and application for solid-state electrolyte.
K. Kisu, A. Dorai, S. Kim, R. Hamada, A. Kumatani, Y. Horiguchi, R. Sato, K. Sau, S. Takagi, S. Orimo – *J. Mat. Chem. A*, 2022.
Particle size and temperature effects on thermal conductivity of aqueous ag nanofluids: modelling and simulations using classical molecular dynamics
S. Shit, N. Ghosh, S. Pal, K. Sau – *Eur. Phys. J. D.*, 2022.
Enhanced thermophysical properties of water-based single and hybrid metallic nanofluids: Insights from equilibrium molecular dynamics
S. P. Shit, S. Pal, N. Ghosh, K. Sau – *Chem. Therm. & Thermal Anal.*, 2022.
Mixed alkali-ion transport and storage in atomic-disordered honeycomb layered NaKNi2TeO6
T. Masese, et al., K. Sau, – *Nat. Commun.*, 2021.
Thermophysical properties of graphene and hexagonal boron nitride nanofluids: A comparative study by molecular dynamics.
S. P. Shit, S. Pal, N. K. Ghosh, K. Sau – *J. Mol. Struct.*, 2021.
Role of Framework Flexibility in Ion Transport: A Molecular Dynamics Study of LiM2IV(PO4)3.
K. Pramanik, K. Sau, P. P. Kumar – *J. Phys. Chem. C*, 2020.
Invited Talks (Academic Conferences)
Advanced Functionalities of Solid-Fast Ion Conductors (All-Solid-State-Battery, Solid-State-Cooling/heating, and Hydrogen Storage Applications)
4th GU GILP Symposium 2024 Winter Symposium, A Global Lecture Series on Science, Technology, and Engineering, Gifu University, Japan (Online).
Overview and Prospectus of Molecular Dynamics Simulation
Webinar Series Kalyani University, March 2022, Kolkata, India.
Atomistic Modeling and Simulation of Fast Sodium Ion Conductors: Na2M2TeO6 (M = Ni, Zn, Co, Mg)
XXVII IUPAP Conference on Computational Physics, December 2015, Guwahati, India.
Oral or Poster Presentations (First Author or Presenter)
Emerging functionalities of complex hydrides in solid-state batteries and cooling
Kartik Sau et al., The 11th General Conference of the Asian Consortium on Computational Materials Science (ACCMS-11), June 2025, Yokohama, Japan.
Investigating Correlation Effects on Cationic Conduction in Hydrides: A Comprehensive Study
Kartik Sau et al., MRM2023/IUMRS-ICA2023 Grand Meeting, December 2023, Kyoto, Japan.
Exploring Advanced Functionality of Complex Hydrides using Molecular Dynamics Simulation
Kartik Sau et al., International Symposium on Metal-Hydrogen Systems, May 2024, Saint-Malo, France.
Role of Anionic Motion in Li+ Ion Transport in closo-Boranes: A Molecular Dynamics Study
Kartik Sau et al., MRS-J, December 2021, Yokohama, Japan.
Atomistic Insights of Complex Hydrides for All-Solid-State-Battery Application using Molecular Dynamics Simulation
Kartik Sau et al., International Symposium on Metal-Hydrogen Systems, October 2022, Perth, Australia.
Role of Anionic Motion in Li+ Ion Transport in closo-Boranes: A Molecular Dynamics Study
Kartik Sau et al., MRS-J, December 2021, Yokohama, Japan.
Role of Anionic Motion in Li+ Ion Transport in closo-Boranes: A Molecular Dynamics Study
Kartik Sau et al., MRS-J, December 2019, Yokohama, Japan.
Molecular Dynamics Study of Fast Li+ Ion Transport in Metal Borohydrides.
IUMRS-ICA, September 2019, Perth, Australia.
Modelling and Simulation of Fast Ion Conductors: M2B12H12 (M = Li, Na)
July 2018, Chennai, India.