Postdoc: Hydrogen–Metal Materials Design & ML Simulations

Sandia National Laboratories; Livermore (CA); On-site; USD 65,000 - 85,000; Full time

Benefits offered by this job

Relocation assistance

Flexible work options

Medical benefits

Generous vacation

Job summary

Sandia National Laboratories invites applications for a Postdoctoral Appointee in the Materials Physics department at the Livermore, CA site. The role focuses on computational discovery and design of hydrogen‑metal interactions, combining first‑principles calculations, thermodynamic modeling, statistics, and machine learning to accelerate materials development.

The candidate will work with computational scientists, experimental collaborators, and industry partners to study AB2 alloys, metallic

Qualifications

• PhD in materials science, chemical engineering, physics, or closely related field.
• Ability to obtain and maintain a DOE Q clearance.
• Experience with computational materials science methods.
• Strong programming skills in Python.

Responsibilities

• Perform first-principles calculations to study hydrogen–metal interactions.
• Develop computational models for hydrogen absorption and diffusion.
• Apply thermodynamic modeling and statistical mechanics to connect atomistic data to observables.
• Build machine learning models for materials discovery and screening.
• Develop Python workflows for data processing, simulation, and analysis.
• Collaborate with experimentalists and industry partners to guide materials synthesis and testing.

Skills

Python

DFT

Machine Learning

High-throughput

Education

PhD in materials science

Tools

VASP

Quantum ESPRESSO

GPAW

LAMMPS

pymatgen

FireWorks

Job description

Sandia National Laboratories invites applications for a Postdoctoral Appointee in the Materials Physics department at the Livermore, CA site. The role focuses on computational discovery and design of hydrogen‑metal interactions, combining first‑principles calculations, thermodynamic modeling, statistics, and machine learning to accelerate materials development.

The candidate will work with computational scientists, experimental collaborators, and industry partners to study AB2 alloys, metallic