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 Nature, Sci. Adv., Adv. Mater., Adv. Energy Mater., Angew. Chem. Int. Ed., Joule, J. Mater. Chem. A, etc.
Members
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)
Shengjie Tang
Ph.D. Student
M.S. in Mechanical Engineering, Cornell University (2021-2023)
Xinlin Wang
Undergraduate Student
Undergraduate Student, Westlake University (2023-Present)
Publications
Regulating Surface Faceting as a Kinetic Switch for Core–Shell Nanoparticle Crystallization Pathways
ACS Nano 2026 (online)
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A Perspective on Training Machine Learning Force Fields for Solid-State Electrolyte Materials
arXiv:2603.07425
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Equivariant diffusion solution for inorganic crystal structure determination from powder X-ray diffraction data
Nat. Commun. 2026, 17, 3274
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Improving robustness and training efficiency of machine-learned potentials by incorporating short-range empirical potentials
J. Chem. Inf. Model. 2026, 66, 3, 1406–1413
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Suppressing solvent adducts via coordination competition enables scalable perovskite photovoltaics
Nat. Commun. 2026,17, 1737
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Automated Phase Mapping of High Throughput X-ray Diffraction Data Encoded with Domain-Specific Materials Science Knowledge
npj Comput. Mater. 2025, 11, 354
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Probing the heterogeneous nature of LiF in solid–electrolyte interphases
Nature 2025, 646, 102–107
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Unveiling phase evolution of complex oxides toward precise solid-state synthesis
Sci. Adv. 2025, 11, eadx3927
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Rational Design of High-Entropy Garnet Electrolytes via Computational Screening for Stable Lithium Interfaces in All-Solid-State Batteries
Adv. Mater. 2025，e09838
Read More >News
New Publication in ACS Nano
Apr 08, 2026
We are pleased to announce that our latest research paper has been accepted for publication in ACS Nano...
Read More >The release of GPUMDkit package
Mar 18, 2026
We are pleased to announce the release of GPUMDkit, a user-friendly toolkit for GPUMD and NEP.
Read More >New Publication in npj Comput. Mater.
Oct 12, 2025
We are pleased to announce that our latest research paper has been accepted for publication in npj Comput. Mater...
Read More >New Publication in Sci. Adv.
Jul 25, 2025
We are pleased to announce that our latest research paper has been accepted for publication in Sci. Adv...
Read More >New Publication in Adv. Mater.
Jul 24, 2025
We are pleased to announce that our latest research paper has been accepted for publication in Adv. Mater...
Read More >New Publication in J. Mater. Chem. A
Jul 18, 2025
We are pleased to announce that our latest research paper has been accepted for publication in J. Mater. Chem. A...
Read More >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...
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