Computational Approaches to Material Design
Comp. Mater. Lab. @ Westlake University
About Us
Our research group focuses on computational materials science, aiming to understand, discover, design, and modify novel inorganic solid materials through computation. By combining artificial intelligence algorithms with various materials computation methods, we can establish an in-depth fundamental understanding of the core structure-property relationships in materials science from the microscopic atomic scale, and discover and design new materials that meet practical application requirements through high-throughput computation and data mining.
Research
Solid-state Battery Materials
Understanding and designing novel materials for next-generation batteries through computational approaches and AI-driven discovery.
Strategic Solid-state Synthesis
Exploring reaction pathways and mechanisms in materials synthesis using advanced computational methods.
AI for Materials Discovery
Developing and applying machine learning models for accelerated materials discovery and property prediction.
Our Team
Yizhou Zhu
Assistant Professor
School of Engineering, Westlake University
Yizhou Zhu obtained her B.S. degree in Physics (2011) and M.S. degree in Nuclear Technology (2014) both from Peking University. She earned her Ph.D. degree in Materials Science and Engineering at the University of Maryland, College Park in 2018. She worked as a postdoctoral research associate at Northwestern University from 2018 to 2021. Zhu joined the Westlake University as a tenure-track Assistant Professor since September 2021.
Her research works on solid electrolytes have been published in renowned journals such as Adv. Energy Mater., Angew. Chem. Int. Ed., Joule, J. Mater. Chem. A, etc.
Members
Jiazhong Geng
Postdoc
Ph.D. in Materials Science and Engineering, University of Macau (2019-2022)
Dongfang Yu
Ph.D. Student
M.S. in Software Engineering, Nanjing University of Information Science and Technology (2019-2022)
Zhewen Zhu
Ph.D. Student
M.S. in Chemical Engineering, East China University of Science and Technology (2019-2022)
Xizhe Zhang
Ph.D. Student
M.S. in Applied Mechanics, Zhejiang University (2020-2023)
Zihan Yan
Ph.D. Student
B.S. in Microelectronics Science and Engineering, Yangzhou University (2019-2023)
Boyi Situ
Ph.D. Student
B.S. in in Microelectronics Science and Engineering, Yangzhou University (2020-2024)
Xinlin Wang
Undergraduate Student
Undergraduate Student, Westlake University (2023-Present)
Publications
Impact of lithium nonstoichiometry on ionic diffusion in tetragonal garnet-type Li7La3Zr2O12
Chem. Mater. 2024, 36, 23, 11551–11557
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High-voltage long-cycling all-solid-state lithium batteries with high-valent-element-doped halide electrolytes
ACS Nano 2024, 18, 28, 18368–18378
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Elucidating Anisotropic Ionic Diffusion Mechanism in Li3YCl6 with Molecular Dynamics Simulations
ACS Appl. Energy Mater. 2024, 7, 16, 7019–7024
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Discovery of high entropy garnet solid-state electrolytes via ultrafast synthesis
Energy Storage Mater. 2023, 63, 103053
Read More >News
New Publication in Chem. Mater.
Nov 20, 2024
We are pleased to announce that our latest research paper has been accepted for publication in Chemistry of Materials...
Read More >New Publication in ACS nano
Jul 6, 2024
Our latest research on high-voltage all-solid-state lithium batteries has been published in ACS Nano. This work demonstrates...
Read More >New Publication in ACS Appl. Energy Mater.
Mar 15, 2024
Our latest work on Li3YCl6 has been published in ACS Applied Energy Materials. This study reveals the anisotropic ionic diffusion mechanism in halide solid electrolytes...
Read More >New Member Joining
Sep 1, 2024
We are delighted to welcome Boyi Situ to our research group as a Ph.D. student. Boyi received his B.S. degree from Yangzhou University, where he demonstrated excellent academic performance and research potential ....
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