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 David J. Srolovitz
Materials Theory and Computation Group
The University of Hong Kong

Thank you for your interest in working with our group. Our research interests are interdisciplinary ranging from materials theory particularly defects, grain boundaries, phase transformations, strain engineering for tuning opto-electronic properties, statistical thermodynamics theories of materials, and the application of artificial intelligence in materials science particularly for alloy discovery and design.

Motivated prospective PhD students, postdoctoral research fellows, visiting/exchange students from mainland China, summer interns and collaborators can find information on how to join our group or collaborate with members of our group below. Collaborations are always welcome.


Our Laboratory
Materials Theory and Computation Group
Department of Mechanical Engineering
Room MW104, First Floor
Meng Wah Complex
The University of Hong Kong
Pokfulam Road
Hong Kong

Types of scholarship/funding opportunities

Each year, we recruit several PhD students and postdocs. We categorize applicants into three types for both PhD and postdoc positions, based on the nature of their funding.

  1. Type-A: Completely funded by the government, with no costs incurred by our research group. These candidates are always welcome, regardless of the funding status of a project. These scholarship/funding opportunities are outlined below (please visit the links for more details):

  2. Type-B: Partially funded by the government or the University of Hong Kong, with the remainder covered by our group's own research funds. Consequently, these positions depend on the availability of funds from our group's research projects.

    • PhD: Type B PhD quotas are funding opportunities internally allocated to our research group by the University. Typically, each research group receives around one quota per year, usually allotted in December. These quotas typically cover 50% of the PhD scholarship, with the remaining funding provided by our group's own research funds.
    • Postdoc: Hong Kong Scholars Program which also requires partial support from our group's own research funds.

  3. Type-C: Completely funded by our group's own research funds. NOTE: PhD students recruited through this channel are referred to as Type-C candidates. This designation does not reflect the quality of the student but rather the funding channel through which they are recruited. If we identify an exceptionally promising student, we will not wait for the announcement of Type-A scholarships but will recruit them as Type-C students, subject to the availability of funds. The same approach applies to postdocs; we are prepared to recruit exceptional candidates fully supported by our own research funds, again subject to availability.

Before you contact us, please note:

  1. Interviews will begin around late May or early June 2025.
  2. We seek individuals with expertise in theory, mathematical modeling, and simulation/computation only. Experimental work is conducted by our collaborators.
  3. Type-A PhD/postdoc candidates with government funding can propose their own research topics within materials science, beyond the listed project topics.
  4. Review the requirements before contacting us and specify your project of interest in your email.
  5. Please keep the email short and attach just your up to date CV. For PhD admissions, additionally attach your scanned transcripts.
  6. Due to high email volume, we cannot respond to all. We will review all applications fairly and reply to shortlisted candidates to schedule interviews.

Available Research Topics/Projects:

Each year, we apply for several research grants that can directly support the stipends, salaries, and benefits of PhD or postdoctoral candidates. Please refer to the dates highlighted in red for the anticipated funding result announcements. Type-A candidates are welcome to contact us anytime. While Type-B/C candidates are also welcome to get in touch before these dates, your selection will be contingent on the successful acquisition of the research grant funding.

  1. Design of heavy-rare-earth-efficient permanent magnetic materials: (Type-A PhD/Postdoc candidates: Can apply immediately, Type B/C PhD candidates: Can contact us, but decisions will be made after October 2025).

    Description: This project aims to develop advanced Nd-Fe-B based permanent magnetic materials optimized for heavy-rare-earth efficiency while simultaneously achieving high coercivity, maximum energy product, and thermal stability. We will employ high throughput quantum mechanical, atomic spin dynamics and micromagnetic simulations together with advanced machine learning algorithms. Experiments will be carried out by our collaborators.
    Requirements: A solid background in magnetism, quantum mechanics, statistical mechanics, and thermodynamics; exceptional programming and scripting skills (Python, C++, Fortran); experience with micromagnetic simulations; proficiency in density functional theory calculations (VASP, Quantum ESPRESSO, SPRKKR, AkaiKKR); and expertise in atomic-spin dynamics. Knowledge of machine learning is an added advantage.

  2. Designing advanced microstructures through metal additive manufacturing: (Type-A PhD/Postdoc candidates: Can apply immediately, Type B/C PhD candidates: Can contact us, but decisions will be made after June 2025).

    Description: This project aims to explore the key aspects of advanced microstructure design in laser powder bed fusion (LPBF), focusing on microstructure control, alloying strategies, and methodologies for achieving site-specific, hierarchical, and heterogeneous microstructures.
    Requirements: A strong background in materials science, with a focus on defects - dislocations, grain boundaries and microstructure evolution; in-depth knowledge of solidification processes; experience with phase field modeling, dislocation dynamics, and atomistic simulation methods (density functional theory and molecular mechanics).

  3. Strain/deformation engineering of the opto-electronic properties in bulk and low-dimensional materials: (Type-A PhD/Postdoc candidates: Can apply immediately, Type B/C PhD candidates: Can contact us, but decisions will be made after July 2025).

    Description: Develop a systematic and predictive AI-driven framework to optimize deformation within the high-dimensional strain/twist/stacking/translation space, to robustly tune opto-electronic properties of bulk, thin film and 2D materials.
    Requirements: A strong background in solid state physics and electronic structure calculations (including experience with density functional theory and tight binding codes); knowledge of continuum mechanics; material/crystal stability; proficient programming and scripting skills; and a background in crystal symmetries (group theory) and a knowledge of machine learning is an added advantage.

  4. The science of sustainable structural materials: microstructure evolution, simulation tools and experiments: (Type-A PhD/Postdoc candidates: Can apply immediately, Type B/C PhD candidates: Can contact us, but decisions will be made after December 2025).

    Description: To leverage the paradigms of alloying and microstructure engineering to redefine the principles of sustainable materials design. Develop predictive models of material behaviour up to and including the microstructural level, implemented through advanced simulation techniques, coupled with cutting-edge experimental methods to synthesize, process and probe material responses across multiple length- and time-scales.
    Requirements: A strong background in materials science, with a focus on defects - dislocations, grain boundaries and microstructure evolution; experience with phase field modeling, dislocation dynamics, crystal plasticity simulations and atomistic simulation methods (density functional theory and molecular mechanics).

  5. Interface effects on plastic deformation: theory and implementation in rigorous crystal plasticity simulation methods: (Type-A PhD/Postdoc candidates: Can apply immediately).

    Description: To formulate precise interface boundary conditions for dislocation interactions with interfaces, to parameterize the developed models based on atomistic simulations, and efficiently implement these models into existing computational continuum crystal plasticity codes.
    Requirements: A solid background in continuum mechanics and materials science, with a focus on defects such as dislocations, grain boundaries, and microstructure evolution; experience with crystal plasticity simulations/codes; strong programming skills (Python, C++, Fortran); and proficiency in atomistic simulation methods is an added advantage.

  6. A framework for multiferroic materials design: multiscale theory, simulation and experiment: (Type-A PhD/Postdoc candidates: Can apply immediately).

    Description: Develop an integrated AI-driven and multi-scale framework combining theory, quantum/atomistic/continuum computations, and experiments to discover and design advanced multiferroics with exceptional magnetic shape memory and magneto-caloric properties. While the main focus is on Heusler alloys but applicable to various materials. Uncover fundamental science to drive technological advancements in multiferroicity.
    Requirements: A strong background in mechanics and materials science is essential, with a particular focus on the motion of twin boundaries, magnetism, and the calculation of magnetic properties of materials using first principles. Experience with any quantum mechanics codes such as VASP, Quantum ESPRESSO, SPRKKR, and AkaiKKR is required, along with knowledge of atomic spin dynamics. Additionally, strong programming and scripting skills in Python are necessary.

  7. Fundamental properties and design of ultra-strength and toughness alloys: (Type-A PhD/Postdoc candidates: Can apply immediately).

    Description: Uncover the fundamental mechanisms behind strength and toughness, focusing on their dependence on crystal structure, bonding, and thermodynamic conditions. We study these properties and their instabilities using elasticity, phonons, and ab initio molecular dynamics, integrating findings with electronic, bulk, surface, and defect properties. Our goal is to develop a unified perspective on engineering strength and toughness. Additionally, we use machine learning to enhance our understanding of failure mechanisms and identify key trends.
    Requirements: A strong background in materials science is essential, particularly in the areas of material defects, strength, ductility, and alloy thermodynamics. Experience with first principles and molecular mechanics codes is required, along with strong programming and scripting skills in Python. Knowledge of machine learning is an added advantage.