Exploring structure-property correlations in advanced materials: Nexus between computational simulation and atomic resolution microscopy

This project aims to link the underlying structure of advanced materials to their properties. This is done through calculating specific properties of materials and comparing them to those experimentally observed. Often these calculations are used to predict specific properties without prior experimental domain knowledge. In this project, we aim to gain a more comprehensive understanding of the structure-property relationships, in order to enable rational materials design in the future for specific properties by controlling their structure.

Principal investigator

Simon Ringer simon.ringer@sydney.edu.au
Magnifying glass

Area of science

Material Science, Materials

Systems used


Applications used

NCMAS 2021
Partner Institution: The University of Sydney | Project Code: pawsey0380 / v43

The Challenge

The goal is to understand the underlying structure-property relationships in advanced materials. These include advanced engineering alloys (steels/Ni-base superalloys etc.), nanomaterials (nanowires, 2D materials), bulk metallic glasses, perovskite solar materials, and more.

The Solution

By utilising computational simulations, we can calculate and predict material properties from a purely fundamental quantum mechanical basis. By comparing the calculated properties and cross-validating them with experimental results, we can gain a deeper understanding of the relationship between a material’s structure and its properties.

The Outcome

The utilisation of HPC resources is critical for handling the heavy computational loads required to simulate and predict materials properties.

List of Publications

1. Y. Liu, X.Y. Cui, R.M. Niu, S.J. Zhang, X.Z. Liao, S. Moss, P. Finkel, M. Garbrecht, S.P. Ringer, and J.M. Cairney, ‘Extreme Room Temperature Compression and Bending in Ferroelectric Oxide Pillars’, Nature Communications (accepted on 15/09/2021).

2. L. Liu, J. T. Jiang, X. Y. Cui, B. Zhang, L. Zhen, S. P. Ringer, ‘Correlation between precipitates evolution and mechanical properties of Al-Sc-Zr alloy with Er additions’, Journal of Materials Science & Technology 99, 61 (2022).

3. Y.H. Liang, X. Y. Cui, Feng Li, C. Stampfl, S. P. Ringer and Rongkun Zheng*, ‘Electrode-induced impurities in all-inorganic perovskite CsSnBr3 active layer from first principles’, npj Computational Materials 7, 63 (2021).

4. B. Lim, X. Y. Cui and S. P. Ringer, ‘Strain mediated band gap engineering of bent semiconductor nanowires from first principles’, Physical Chemistry Chemical Physics 23, 5407 (2021).

5. Y.H. Liang, X. Y. Cui, Feng Li, C. Stampfl, S. P. Ringer and Rongkun Zheng*, ‘Intrinsic point defects in perovskite CsSnBr3 from first principles’, Physical Review Materials 5, 035405 (2021).

6. S. Q. Zhu, H. C. Shih, X. Y. Cui, S. X. Ding, C. Y. Yu, and S. P. Ringer, ‘Design of the solute clustering during thermomechanical processing of AA6061 Al–Mg–Si alloy’, Acta Materialia 203, 116455 (2021).

7. X. Ding, X.Y. Cui, A. Sohail, P. P. Murmu, J. Kennedy, N. Bao, J. Ding, R. Liu, M.L. Peng, L. Wang, X.Z. Chu, A. Vinu, S. P. Ringer, and J.B. Yi, ‘Defects engineering induced ultra-high magnetization in rare earth element Nd doped MoS2’, Advanced Quantum Technologies, 4, 2000093 (2021).

8. Song, Z. Z., Niu, R. M., Cui, X. Y., Bobruk, E. V., Murashkin, M., Enikeev, N. A., … & Liao, X. Z. (2022). Room-temperature-deformation-induced chemical short-range ordering in a supersaturated ultrafine-grained Al-Zn alloy. Scripta Materialia, 210, 114423.

9. Mai, H. L., Cui, X. Y., Scheiber, D., Romaner, L., & Ringer, S. P. (2021). An understanding of hydrogen embrittlement in nickel grain boundaries from first principles. Materials & Design, 212, 110283.

10. Liang, Y., Cui, X., Li, F., Stampfl, C., Huang, J., Ringer, S. P., & Zheng, R. (2021). Hydrogen-Anion-Induced Carrier Recombination in MAPbI3 Perovskite Solar Cells. The Journal of Physical Chemistry Letters, 12(43), 10677-10683.

11. Liang, Y., Cui, X., Li, F., Stampfl, C., Ringer, S. P., & Zheng, R. (2021). Electrode-induced impurities in tin halide perovskite solar cell material CsSnBr 3 from first principles. npj Computational Materials, 7(1), 1-9.

12. Liang, Y., Cui, X., Li, F., Stampfl, C., Ringer, S. P., & Zheng, R. (2021). First-principles investigation of intrinsic point defects in perovskite CsSnBr 3. Physical Review Materials, 5(3), 035405.

13. Nomoto, K., Cui, X. Y., Breen, A., Ceguerra, A. V., Perez-Wurfl, I., Conibeer, G., & Ringer, S. P. (2021). Effects of thermal annealing on the distribution of boron and phosphorus in pin structured silicon nanocrystals embedded in silicon dioxide. Nanotechnology, 33(7), 075709