Faculty profile
Penghao Xiao
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Research
Latest papers
Chromium versus Aluminum: Impact of Nickel Alloy Composition and Interfacial Kinetics on High-Temperature Passivating Oxide Formation.
Journal of the American Chemical Society · 2025 · senior author
Atomic-scale understanding of oxide growth and dissolution kinetics of Ni-Cr alloys.
Nature communications · 2025 · first author
Harnessing dislocation motion using an electric field.
Nature materials · 2023
Latest funding
- $25,000
Accurate machine learning potentials for transition states
NSERC · 2024 · Principal investigator
- $150,000
In Situ Transmission Electron Microscope Heating and Biasing NanoManipulator
NSERC · 2024 · Co-investigator
- $30,000
Degradation in Al Alloy: Atomistic Origin from First Principles
NSERC · 2023 · Principal investigator
5 publications.
Chromium versus Aluminum: Impact of Nickel Alloy Composition and Interfacial Kinetics on High-Temperature Passivating Oxide Formation.
Kaufman JL, Smith KD, Heo TW, Keilbart ND, Wood BC, Xiao P
Atomic-scale understanding of oxide growth and dissolution kinetics of Ni-Cr alloys.
Xiao P, Orme CA, Qiu SR, Pham TA, Cho S, Bagge-Hansen M, Wood BC
Harnessing dislocation motion using an electric field.
Li M, Shen Y, Luo K, An Q, Gao P, Xiao P, Zou Y
A medium-entropy transition metal oxide cathode for high-capacity lithium metal batteries.
Pei Y, Chen Q, Wang M, Zhang P, Ren Q, Qin J, Xiao P, Song L, Chen Y, Yin W, Tong X, Zhen L, Wang P, Xu CY
PTCDA Molecular Monolayer on Pb Thin Films: An Unusual π-Electron Kondo System and Its Interplay with a Quantum-Confined Superconductor.
Lu S, Nam H, Xiao P, Liu M, Guo Y, Bai Y, Cheng Z, Deng J, Li Y, Zhou H, Henkelman G, Fiete GA, Gao HJ, MacDonald AH, Zhang C, Shih CK
Accurate machine learning potentials for transition states
Principal investigators: Xiao, Penghao
Keywords: Materials sciences; Modelling and mathematical simulation of natural processes
In Situ Transmission Electron Microscope Heating and Biasing NanoManipulator
Principal investigators: Zou, Yu
Keywords: 2D materials; battery materials; defects; high-entropy alloys; in-situ TEM; Nanomechanics; nanostructures; structure-property relationship
Degradation in Al Alloy: Atomistic Origin from First Principles
Principal investigators: Xiao, Penghao PX
Keywords: alloy; clustering; DFT calculations; diffusion; grain boundary; kinetics simulation
Recycling, Advanced Manufacturing and Post-Processing of Rare Earth Permanent Magnets
Principal investigators: Zou, Yu Y
Keywords: additive manufacturing; circular economy; critical minerals; magnetic materials; Nd-Fe-B; post-processing; powder technology; processing-microstructure-property; rare earth permanent magnets; recycling
Resolving Kinetic Limitations of Battery Materials from First Principles
Principal investigators: Xiao, Penghao
NSERC-DFG SUSTAIN: Prussian White for Sustainable Separation and Purification Technologies
Principal investigators: Metzger, Michael M
Keywords: batteries; computational materials science; desalination; energy efficiency; freshwater generation; intercalation materials; lithium extraction; lithium mining; separation technologies; sustainable materials
Mechanical and corrosion studies of nuclear materials at elevated temperatures and in molten salts
Principal investigators: Zou, Yu Y
Keywords: corrosion; corrosion fatigue; creep rupture; high temperature; molten salts; ni- and fe-based alloys; nuclear materials; small modular reactor (smrs); stress corrosion cracking; structure-property relationship
Resolving Kinetic Limitations of Battery Materials from First Principles
Principal investigators: Xiao, Penghao
Keywords: kinetics; li-ion battery; diffusion; phase nucleation; density functional theory; solid-state reaction; materials degradation; simulated electrochemical measurements; computational materials design; surface reaction
CREATE for Leaders in Energy Sustainability
Principal investigators: Freund, Michael MS
Keywords: advanced battery materials; electrolysis; energy grids; hqp training; internships; photovoltaics; socio-economic analysis; solar fuels; sustainable energy
From CIHR, NSERC and SSHRC funding decisions: CIHR since 2008, NSERC since 1991 and SSHRC since 1998, including their latest published competition results.
Frequent collaborators
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