Group News
9 Jan 2023

January 2023 had two new undergraduate student entrants to the SAI MATerials group, Anirudh Natarajan (left in picture) from National Institute of Technology Tiruchirappalli, and Aqshat Seth (right) from Birla Institute of Technology and Science - Hyderabad Campus. The group wishes both the new members a productive stay.

5 Jan 2023

Pubali’s paper, with contributions from Pawan’s computations, on the synthesis and demonstration of a new alluaudite-based cathode framework for Na-ion batteries, was published today in Materials Today Chemistry. The study was the first demonstration of electrochemical activity in Na3.36Co1.32(MoO4)3 alluaudite, which can exhibit a high voltage (~4 V vs. Na, 4.1 V vs. Li) due to the Co3+/Co2+ redox activity. Density functional theory-based voltage calculations were in alignment with the experimental measurements as well. The work was led by Prof. Prabeer Barpanda of Indian Institute of Science, in collaboration with Prof. Sai Gautam Gopalakrishnan and others.

28 Dec 2022

We had a two day group retreat, on December 27 and December 28, which was broken by a group lunch on December 27. Some pictures from the lunch outing, which included some liquid nitrogen dishes as well. Hope other upcoming group outings are equally enjoyable as well.

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21 Dec 2022

The Department of Materials Engineering, Indian Institute of Science, on account of celebrating its 75th year of existence, organized a Platinum Jubilee conference, titled “Perspectives in Materials Research”, from Dec 21-23, 2022.

Dr. Sai Gautam Gopalakrishnan is organizing the “Computational Materials Science and Engineering” symposium as part of the conference, with talks scheduled on all three days of the conference. Do attend the conference if around.

14 Dec 2022

Dr. Sai Gautam Gopalakrishnan will deliver a physical, invited talk as part of the winter school on “Computational Modeling and Simulations of Materials for Energy and Environment” organized by the Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Bengaluru, India. The talk is scheduled to take place at the AMRL Auditorium in JNCASR. Sai will give a pedagogical talk on using computations and machine learning for designing materials with energy storage applications. The talk will be from 2pm, Indian Standard Time, on December 14 (Wednesday). If you are in JNCASR campus, do drop by.

You can find a copy of the slides presented here.

12 Dec 2022

Dr. Sai Gautam Gopalakrishnan will deliver a physical, invited talk as part of the 6th International Conference on Emerging Electronics (ICEE) organized by the Institute of Electrical and Electronics Engineers (IEEE). The talk is scheduled to take place at the Hilton and Hilton Garden Inn, Embassy Manyata Business Park, Bengaluru, India. Sai will present the recent work done on benchmarking migration barriers done recently in the group, at 4.45pm, Indian Standard Time, on December 12 (Monday), as part of Session No. 17 (titled “Photo-rechargeable and high-capacity batteries”). Do join the talk if you are around.

You can find a copy of the slides presented here.

3 Dec 2022

Dr. Sai Gautam Gopalakrishnan will deliver a physical, invited talk as part of the quaterly lecture series organized by the Society for Shock Wave Research (SSWR) India chapter and the Institution of Mechanical Engineers (IMechE). The talk is scheduled to take place at the Auditorium in the Department of Aerospace Engineering, Indian Institute of Science. Sai will present his perspective on the usage of cloud computing for high-performance computing from an Indian perspective. The talk will be from 11.30am, Indian Standard Time, on December 3 (Saturday). Do listen in if you are around.

You can find a copy of the slides presented here.

12 Nov 2022

Dereje’s paper, with contributions from Ankit Kumar as well, on evaluating the sodium superionic conductor (NaSICON) frameworks as Ca cathodes, was published today in Chemistry of Materials. The study evaluates the intercalation voltages, theoretical gravimetric capacities, 0 K thermodynamic stabilities, and Ca-migration barriers in silicate, phosphate, and sulfate NaSICON frameworks containing redox-active 3d transition metals. Importantly, our work identified three NaSICON chemistries, namely, CaxV2(PO4)3, CaxMn2(SO4)3, and CaxFe2(SO4)3, to be promising Ca-cathode candidates. The work was led by Prof. Sai Gautam Gopalakrishnan, in collaboration with Prof. Piero Canepa of the National University of Singapore.

8 Nov 2022

Dillip’s paper, with contributions from Tanmay Mohan Bhagwat of the group, on utilising defective zinc cobaltite (ZCO) as a bifunctional oxygen electrocatalyst, was published today in ACS Applied Energy Materials. The study demonstrates that ZCO can exhibit better electrocatalytic activity toward both oxygen reduction reaction and oxygen evolution reaction compared to prevalant standard, namely, Pt/C and IrO2. We correlated the better performance of ZCO to the changes in the electronic structure induced by defect formation, as calculated using density functional theory. The work was led by Prof. Aninda Jiban Bhattacharyya of the Solid State Chemistry Unit, Indian Institute of Science, in collaboration with Prof. Sai Gautam Gopalakrishnan.

1 Nov 2022

Arpita Paul joins the group as a Department of Science and Technology (DST)-Inspire Faculty Fellow. Before joining Indian Institute of Science, Arpita had post-doctoral stints at the Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR) and University of Minnesota. Arpita received her PhD from the Theoretical Sciences Unit of JNCASR. We wish Arpita a productive stay in the group and success in her future academic career.

24 Oct 2022

Constantine’s minireview, with inputs from Rutvij Pankaj Kulkarni of the group, on improving MXene electrocatalysts was published today in Angewandte Chemie (Angew. Chem.). The work reviews multiple types of MXenes that are possible, their surface terminations and thermodynamic stability, besides commenting on discovering new MXenes and facilitating large-scale manufacture of such materials as electrocatalysts. The work was led by Dr. Denis Kuznetsov (Eidgenössische Technische Hochschule Zürich) and Prof. Rose Amal (University of New South Wales), in collaboration with Dr. Priyank V. Kumar (University of New South Wales), and Prof. Sai Gautam Gopalakrishnan.

20 Oct 2022

Dr. Sai Gautam Gopalakrishnan will deliver a physical talk at the Department of Chemistry, Indian Institute of Technology, Bombay (IITB) on 20th October, 2022, from 4-5pm. The talk will be in the Seminar room of the Department of Chemistry and will be hosted by Dr. Srinivasan Ramakrishnan. Sai Gautam will be presenting some of the latest battery research done by the group.

Do join the talk if you will be around in the vicinity.

1 Oct 2022

October 2022 had three new Masters student entrants to the SAI MATerials group, including Hasna Sabreen (top left in picture), Arnab Pyne (top right), and Ankit Kumar Gupta (bottom). The group wishes all the new members a productive stay.

23 Sep 2022

Dr. Sai Gautam Gopalakrishnan will deliver a physical, invited talk as part of the scientific conference organized by Shell.ai(Shell India) and the Jawaharlal Nehru Centre for Advanced Scientific Research(JNCASR). The conference is a confluence of academic and industry experts on materials challenges for sustainability, and is scheduled to take place at the Taj Bengaluru Airport, Bengaluru, India. Sai will present an overview of the computational and machine learning research done in the group, at 11.30am, Indian Standard Time, on September 23 (Friday). Do join the talk if you are around.

Some pictures from the conference and the talk.

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7 Sep 2022

Pawan’s paper on evaluating possible anionic redox in lithium bisulfate cathodes was published today in Physical Chemistry Chemical Physics (PCCP). The study used multiple theoretical probes to verify that oxygen within the sulfate polyanionic groups participate in redox activity as lithium (de)intercalates in Co- and Ni-based bisulfate compositions. In the case of Fe- and Mn-based bisulfates, the cation continues to be the center of redox activity, with no perceptible participation from oxygen atoms. The work was led by Prof. Sai Gautam Gopalakrishnan, in collaboration with Prof. Prabeer Barpanda, and with computational support from Prof. Mayank Shrivastava at Indian Institute of Science.

11 Aug 2022

Dr. Sai Gautam Gopalakrishnan has been selected as an “Associate” by the Indian Academy of Sciences (IASc), Bengaluru. Established by Sir C. V. Raman, IASc is a prestigious collection of Indian scientists and researchers with the main objective of promoting the progress and upholding the cause of science. The Associate program of IASc is aimed at identifying promising young scientists and motivating them to excel further. A maximum of 100 associates, across the disciplines of basic and applied sciences, and engineering, are on the role of IASc at any point. 2022 saw the selection of 17 researchers as Associates. As an associate, Sai Gautam will play an active role in the activities of the academy, including hosting summer internship fellows, editing journals of the academy, hosting workshops, etc.

3 Aug 2022

Debolina’s review paper on polyanionic cathodes for Na-ion batteries was published today in Journal of Materials Research. Being an invited feature paper-review, the work compiles some of the latest developments in the design of polyanionic cathodes that are relevant for Na-ion batteries. The work was led by Prof. Sai Gautam Gopalakrishnan with Debolina Deb doing the heavy-lifting of reviewing the literature.

2 Aug 2022

Zeyu (Jerry) Deng’s paper on evaluating ionic transport in mixed polyanionic solid electrolyte systems using kinetic Monte Carlo was published today in Nature Communications. The study constructed a local cluster expansion model based on nudged elastic band calculations, and use kinetic Monte Carlo simulations to evaluate Na transport in Na1+xZr2SixP3-xO12-NaSICON solid electrolyte. Subsequent experimentals found that the highest Na conductivity is achieved around a composition of Na3.4Zr2Si2.4P0.6O12 (0.165 S cm-1 at 473 K), in line with theoretical predictions (0.170 S cm-1 at 473 K for the same composition). The work was led by Prof. Piero Canepa (National University of Singapore), in collaboration with Profs. Anthony K. Cheetham (National University of Singapore and University of California Santa Barbara) and Christian Masquelier (Laboratoire de Réactivité et Chimie des Solides Amiens), and Dr. Sai Gautam Gopalakrishnan.

1 Aug 2022

Three new members joined the group in August 2022, including Pritam Ghosh (top left in picture), Sougat Purohit (top right), and Javeed Ahmad Dar (bottom). Sougat and Javeed will be pursuing their doctoral thesis research, while Pritam will be a project associate. The group wishes a productive stay for all three new members.

29 Jul 2022

Dr. Sai Gautam Gopalakrishnan will deliver a physical talk at the International Advanced Research Centre for powder metallurgy and new materials (ARCI), Chennai on 29th July, 2022, from 11am-12pm. The talk will be at the ground floor conference room in the Indian Institute of Technology Madras Research Park, where ARCI is located. Sai Gautam will be presenting some of the latest battery research done by the group.

Do join the talk if you will be around in the vicinity.

25 Jul 2022

Reshma’s paper on migration barriers that was published in npj Computational Materials was featured on the IISc website and the IISc twitter handle. The IISc news team interviewed both Dr. Sai Gautam Gopalakrishnan and Reshma Devi on the significance and practical applications of the work and have written an article in easy-to-understand language with interview snippets as well. The article has been written by Dr. Narmada Khare and edited by Ms. Ranjini Raghunath.

22 Jul 2022

Reshma’s paper on benchmarking the computational predictions of migration barriers (which influence battery rate performance), against available experimental data, over a range of battery electrodes and solid electrolytes, was published today in npj Computational Materials. The study compares the migration barrier predictions with experiments using the strongly constrained and appropriately normed (SCAN), the generalized gradient approximation (GGA), and their Hubbard U corrected frameworks in six electrodes and three solid electrolytes. Importantly, the study found that SCAN gave better predictions of migration barriers overall, with higher computational costs and convergence difficulties, while GGA’s qualitative predictions were reliable. The work was led by Prof. Sai Gautam Gopalakrishnan, in collaboration with Prof. Piero Canepa of the National University of Singapore.

26 Jun 2022

Dr. Sai Gautam Gopalakrishnan will deliver a physical poster as part of the “International Meeting on Lithium Batteries (IMLB),” 2022 meeting. The meeting takes place at the International convention center, Sydney, USA. He will present the just accepted research work on migration barriers in battery materials done by the group. The poster will be available physically at the conference from 26th June, 7.30am local time till 6pm local time on 30th. A digital copy of the poster is also made available here.

Following the IMLB meeting, Sai Gautam will also be delivering a physical talk at the University of New South Wales, School of Chemical Engineering. He will be hosted by Dr. Dipan Kundu and the talk is scheduled at 10am local time on 1st July, at G02 (SEB/E8). The talk will present some of the recent research work done by the group on migration barriers and materials discovery on Ca-cathodes. The talk will also be live-streamed on the Microsoft Teams platform.

Do join the poster if you are around in the IMLB meeting and the talk also (either in person or virtually). The slides presented will be uploaded on the group website soon.

8 Jun 2022

Juefan’s paper on understanding the stability and transport properties of interfaces formed via decomposition of common solid electrolytes against Li metal, was published today in Journal of Materials Chemistry A. The study employed density functional theory calculations and ab initio molecular dynamics simulations and trained a machine learned interatomic potential (specifically, moment tensor potentials) to perform longer timescale simulations on larger interfacial models. Importantly, the study found certain decomposition products (e.g., Li2S) to be highly resistant to Li motion across the interface, while phases such as Li3P faciliate Li-transport. The work was led by Prof. Piero Canepa (National University of Singapore), in collaboration with Prof. Sai Gautam Gopalakrishnan.

28 May 2022

The group played its first board games tournament, involving “Pandemic” and “Settlers of Catan”. Adilakshmi became the winner of the tournament. The games were split across two days, a group lunch, and also a photoshoot. Hope that this will be the first of several board game contests to come in the near future.

16 May 2022

Avni Mandloi joins the group as a summer research intern. Avni is an upcoming third year undergraduate student at the Department of Metallurgical and Materials Engineering, Visvesvaraya National Institute of Technology, Nagpur. We wish Avni a productive summer and a succesful career as a materials scientist.

9 May 2022

Dr. Sai Gautam Gopalakrishnan will deliver a physical talk, as part of the “DS04.03 – Recent Advances in Data-Driven Discovery of Materials for Energy Conversion and Storage” symposium at the “Materials Research Society (MRS) Spring Meeting,” 2022. The meeting takes place at the Hawaii convention center, Honolulu, USA. He will speak about the recent research work on discovery of Ca-ion battery cathodes by the group. The talk will be between 3.45-4.00 PM Hawaii Standard Time on May 9 (Tuesday), which is 7.15-7.30 AM Indian Standard Time on May 10 (Wednesday). Do join the talk if you are around in the conference. The slides presented will also be uploaded on the group website soon.

15 Mar 2022

Reshma will be presenting her work, “Effect of Exchange-Correlation Functionals on the Estimation of Migration Barriers in Battery Materials” as part of student talks at the American Physical Society March Satellite 2022 Meeting organized by the International Centre for Theoretical Sciences (ICTS). The talk will be physically held at ICTS from 2.45-3pm Indian Standard Time. Do join the talk if you are around.

A recorded version of the talk is now available on YouTube and the slides are available here.


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