Fusion Materials Computational Materials Science - Postdoctoral Researcher

LLNL•Livermore, CA

14d

About The Position

We have an opening for a Computational Materials Science Postdoctoral Researcher to participate in research on the development of refractory high-entropy alloys (RHEAs) for survivability in fusion energy environments. You will be part of an interdisciplinary team focused on designing new alloys with enhanced resistance to radiation-induced swelling and hardening under fusion conditions that combines multi-scale modeling, experiments, and AI. To tackle this challenge, you will be a creative force in the development of an advanced multi-scale modeling framework, integrating First-Passage Kinetic Monte Carlo (FP-KMC), on-lattice KMC, and atomistic methods, aiming to enable atomic-scale predictions of microstructural evolution in complex alloys under irradiation over reactor-relevant timescales. This position is in the Actinides and Lanthanide Science group within the Materials Science Division.

Requirements

PhD in Materials Science, Condensed Matter Physics, Nuclear Engineering, Computational Science, Applied Math, or a closely related field.
Demonstrated experience in atomistic simulation methods (e.g., Molecular Dynamics, Kinetic Monte Carlo).
Ability to independently develop massively parallelized codes using C/C++/Python and proficiency in high-performance computing environments.
Strong analytical and problem-solving skills.
Proficient verbal and written communication skills as reflected in effective presentations at meetings and a demonstrated strong publication record.
Initiative and interpersonal skills with desire and ability to work in a collaborative, multidisciplinary team environment.

Nice To Haves

Experience with multiscale modeling frameworks and integration of multiple simulation methods.
Familiarity with advanced KMC algorithms for defect evolution and/or discrete event simulations.
Background in modeling radiation effects in metals or alloys / high entropy alloys.
Experience in the design of algorithms, development of simulation codes, and their implementation and validation.

Responsibilities

Develop and validate a multiscale simulation framework for radiation-induced defect evolution in complex alloys, focusing on refractory high entropy alloys (RHEAs).
Implement the framework in parallel simulation codes intended to run on LLNL supercomputers.
Integrate FP-KMC, on-lattice KMC, and MD methods to achieve atomic-resolution modeling over extended timescales.
Parameterize defect migration energies from atomistic simulations and incorporate results into KMC simulations.
Perform MD simulations to predict primary damage cascades and point defect production rates.
Analyze simulation outputs to predict macroscopic swelling and strain hardening.
Interface with experimentalists and AI practitioners to validate models and propose directions for alloys property optimization.
Work both independently and collaborate with others in a multidisciplinary team environment to accomplish program goals.
Publish research results in peer-reviewed scientific journals and present results at external conferences, seminars, and/or technical meetings.
Perform other duties as assigned.