During my undergrad at the University of Illinois at Urbana-Champaign, I worked for Prof. Jian-Min Zuo on nanoparticle simulation and Prof. Duane D. Johnson on the theory of ductility in B2 materials. The former turned into a Nature Materials paper and the latter was my senior thesis, published in Physical Review B as an Editors’ Suggestion (“a small number of papers that the editors and referees find of particular interest, importance, or clarity”).

In grad school at MIT, I published a trilogy on the materials properties of pyrite for photovoltaic applications, under the guidance of Prof. Gerbrand Ceder.

I did my postdoc with Prof. Axel van de Walle at Brown University. I mainly investigated the planar defects of Ni₃Al and the thermal compatibility between Ru-based alloys and Ir coating.

Education

Ph.D. Materials Science and Engineering, Massachusetts Institute of Technology, 2013
Thesis: Photovoltaic properties and size-pH phase stability of iron disulfide from density-functional theory
Advisor: Gerbrand Ceder
Minor: Music

B.S. Materials Science and Engineering, University of Illinois at Urbana-Champaign, 2008
Thesis: First-principles design maps for predicting anomalous ductility in B2 materials
Advisor: Duane D. Johnson

B.S. Mathematics, University of Illinois at Urbana-Champaign, 2008

Publications

Google Scholar

1. First-principles study of Co3W antiphase boundaries with Al impurities
   C. Nataraj, Ruoshi Sun, Christopher Woodward and Axel van de Walle
   Acta Materialia 215, 117075 (2021)

2. First-principles thermal compatibility between Ru-based Re-substitute alloys and Ir coatings
   Ruoshi Sun, Mark Asta, and Axel van de Walle
   Computational Materials Science 170, 109199 (2019)

3. Elegy
   Ruoshi Sun
   The Mathematical Intelligencer 41, 78 (2019)

4. First-principles study on Ni3Al (111) antiphase boundary with Ti and Hf impurities
   Ruoshi Sun, Christopher Woodward, and Axel van de Walle
   Physical Review B 95, 21412 (2017)

5. Software tools for high-throughput CALPHAD from first-principles data
   Axel van de Walle, Ruoshi Sun, Qi-Jun Hong, and Sara Kadkhodaei
   Calphad 58, 70 (2017)

6. Epicycle method for elasticity limit calculations
   Axel van de Walle, Sara Kadkhodaei, Ruoshi Sun, and Qi-Jun Hong
   Physical Review B 95, 113 (2017)

7. Automating impurity-enhanced antiphase boundary energy calculations from ab initio Monte Carlo
   R. Sun and A. van de Walle
   Calphad 53, 20 (2016)

8. The free energy of mechanically unstable phases
   A. van de Walle, Q. Hong, S. Kadkhodaei, and R. Sun
   Nature Communications 6, 7559 (2015)

9. Low intensity conduction states in FeS₂: Implications for absorption, open-circuit voltage and surface recombination
   P. Lazic, R. Armiento, F. W. Herbert, R. Chakraborty, R. Sun, M. K. Y. Chan, K. Hartman, T. Buonassisi, B. Yildiz, and G. Ceder
   Journal of Physics: Condensed Matter 25, 465801 (2013)

10. Stability maps to predict anomalous ductility in B2 materials
    Ruoshi Sun and D. D. Johnson
    Physical Review B 87, 104107 (2013)
    Editors’ Suggestion

11. Feasibility of band gap engineering of pyrite FeS₂
    Ruoshi Sun and Gerbrand Ceder
    Physical Review B 84, 245211 (2011)

12. Intrinsic stoichiometry and oxygen-induced p-type conductivity of pyrite FeS₂
    Ruoshi Sun, M. K. Y. Chan, ShinYoung Kang, and G. Ceder
    Physical Review B 84, 035212 (2011)

13. First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance
    Ruoshi Sun, M. K. Y. Chan, and G. Ceder
    Physical Review B 83, 235311 (2011)

14. Coordination-dependent surface atomic contraction in nanocrystals revealed by coherent diffraction
    W. J. Huang, R. Sun, J. Tao, L. D. Menard, R. G. Nuzzo, and J. M. Zuo
    Nature Materials 7, 308 (2008)

15. Towards sub-Å atomic resolution electron diffraction imaging of metallic nanoclusters: A simulation study of experimental parameters and reconstruction algorithms
    W. J. Huang, B. Jiang, R. S. Sun, and J. M. Zuo
    Ultramicroscopy 107, 1159 (2007)