JOB TITLE
Post-Doctoral Fellow
LOCATION
Worcester
DEPARTMENT NAME
Mechanical & Materials Engineering - NFR JM
DIVISION NAME
Worcester Polytechnic Institute - WPI
JOB DESCRIPTION SUMMARY
The Integrated Materials and Processes Design (IMPD) group at Worcester Polytechnic Institute (WPI) invites applications for a Postdoctoral Fellow position in computational materials science with a focus on advanced density functional theory (DFT), machine learning, and multiscale materials modeling for alloys and ceramics. The successful candidate will conduct cutting-edge research involving first-principles calculations mainly using VASP and related computational tools to investigate elevated-temperature phase stability, thermodynamic and mechanical properties, defect chemistry, diffusion behavior, and electrical/functional properties of structural and energy materials. The position also involves the integration of machine learning and AI-assisted approaches into materials modeling workflows. The postdoctoral researcher is expected to work independently, develop computational workflows and machine-learning models, contribute to proposal and manuscript preparation, and collaborate with graduate students and external research partners.
Potential research topics include:
•Elevated-temperature phase stability of alloys and ceramics
•Thermodynamic and kinetic modeling integrated with DFT
•Mechanical property prediction at finite temperature
•Defect chemistry and point defect energetics
•Diffusion and transport properties
•Electrical and functional property prediction
•High-entropy materials and complex concentrated alloys
•Oxides and energy materials
•AI-assisted and machine learning-enhanced materials simulations
•Development of automated computational workflows
JOB DESCRIPTION
Responsibilities:
The postdoctoral fellow will:
1. Perform advanced first-principles calculations primarily using VASP
2. Conduct atomistic modeling of alloys, ceramics, and functional materials
3. Develop computational workflows for high-throughput simulations
4. Integrate machine learning methods with DFT-generated datasets
5. Develop and maintain scientific codes/scripts in Python or related languages
6. Analyze and interpret large-scale computational datasets
7. Publish research results in high-impact peer-reviewed journals
8. Assist in proposal preparation and collaborative research activities
9. Mentor graduate and undergraduate students as needed
Required Qualifications:
Applicants must have:
10. Ph.D. in Materials Science and Engineering, Physics, Chemistry, Mechanical Engineering, or a related field
11. Strong expertise in density functional theory (DFT)
12. Hands-on experience with VASP
13. Experience with Linux/HPC environments and parallel computing
14. Strong programming skills in Python or related scientific programming languages
15. Experience in scientific data analysis and workflow automation
16. Strong written and verbal communication skills
Preferred Qualifications:
Preference will be given to candidates with experience in one or more of the following areas:
17. Finite-temperature property calculations
18. CALPHAD or thermodynamic modeling
19. Defect calculations and diffusion modeling
20. Mechanical property calculations from first principles
21. Machine learning for materials science
22. Development of AI/ML workflows and surrogate models
23. High-throughput DFT calculations
24. Experience with ML interatomic potentials
25. Experience with materials databases and automated workflow frameworks
26. Experience with alloys, ceramics, oxides, or energy materials
Appointment Details:
Initial appointment is one year, renewable based on performance and funding availability.
Expected start date: July, 2026
Compensation:
$45,000 - $70,000 per year. Salary is based on related experience, expertise, and internal equity. WPI’s includes a robust retirement match, wellness perks, tuition assistance and more!
To Apply:
Applicants should submit:
27. Curriculum Vitae
28. Brief research statement describing relevant experience and interests
29. Contact information for 2–3 references
30. Representative publications (optional)
Applications will be reviewed on a rolling basis until the position is filled.
FLSA STATUS
United States of America (Exempt)
WPI is an Equal Opportunity Employer. All qualified candidates will receive consideration for employment without regard to race, color, age, religion, sex, sexual orientation, gender identity, national origin, veteran status, or disability. It seeks individuals from all backgrounds and experiences who will contribute to a culture of creativity, collaboration, inclusion, problem solving, innovation, high performance, and change making. It is committed to maintaining a campus environment free of harassment and discrimination.