Siya Zhu

Computational materials science

Siya Zhu, Ph.D.

I study alloy thermodynamics, phase stability, metallic glasses, defects, and impurity behavior in complex materials using first-principles calculations, molecular dynamics, Monte Carlo simulations, CALPHAD, and machine-learning interatomic potentials.

View Publications View CV Contact
Abstract atomistic materials simulation visualization
Profile

Modeling how complex alloys choose their structures and phases.

My research connects atomistic simulations, thermodynamic modeling, and machine learning to understand phase diagrams, mechanical stability, shear localization in bulk metallic glasses, and interstitial behavior in high-entropy alloy systems.

Explore

Site Sections

01

Research

Research themes and work areas, with space to expand project narratives.

 02

Publications

First-author work, manuscripts under review, and collaborative publications.

 03

CV

Online CV plus embedded PDF viewer and download link.

 04

Contact

Email, GitHub, Google Scholar, ORCID, Facebook, and CV links.

Selected software

Open-source Research Tools

MAST

Metallic Amorphous Structures Toolkit for generating Special Glass Structures.

GitHub

PhaseForge

High-throughput alloy phase diagram prediction using machine-learning potentials.

GitHub

PAIPAI

Alloy interstitial prediction with Monte Carlo sampling and machine-learning potentials.

GitHub