Despite the heatwave, the CMS group made it to the peak (and safely back :-)!
On Tuesday, we took a day off and hiked the nearby peak Rennfeld. It was a great chance to chat without the pressure of another meeting looming. We also escaped the overheated offices and enjoyed some much-needed physical activity.
The recent months were travel-intensive for David due to heavy involvement in organizing several meetings. In April, he organized the 5th Materials Science Colloquium/70. Metallkunde-Kolloquium in Lech am Arlberg with a focus on Artificial Intelligence in Materials Science. A week later, he co-organized the CM symposium (Advanced Characterization, Modeling, and Data Science for Coatings and Thin Films) as a part of the traditional ICMCTF conference in San Diego. Mid of may found David attending the E-MRS Spring Meeting in Strasbourg, where he delivered (in addition to two talks) also a tutorial on atomistic modelling. Finally, in June we gave an invited talk at the 8th International Workshop on Titanium Aluminides. Now, fully recharged, time to come back and do some work again.
Using first-principles DFT with many-body vdW and reactive MD, we show that although surface interlayers are slightly softer than the bulk, this softening alone cannot drive water to penetrate graphite’s layers under normal conditions. Instead, MD simulations reveal that ambient water self-organizes into a robust two-layer film on graphene surfaces, while trapped or defect/edge-assisted intercalation is not sustained and water tends to leave the interlayers. This surface water decouples the lattices and flattens the sliding energy landscape, making the graphene–water interface, not the graphene–graphene one as thought previously, the key route to low friction under ambient humidity.
This work is an internal collaboration with Yiwei Sun, David Dunstan and Colin Humphreys (Queen Mary University of London).
Y.W. Sun, T. Leiner, D. Gehringer, C.J. Humphreys, D.J. Dunstan, D. Holec: "Atmospheric water and graphite lubrication: Insights into surface intercalation and nanoscale confined spaces". Phys. Rev. Mater., 10(3), 034002 (2026). DOI: 10.1103/5z9j-qrhh
In mid-March, the CMS group was present at the DPG Spring Meeting in Dresden. Klemens, Jiyao, and Rui shared the results from their PhD research, soaked up inspiration from other talks, and enjoyed the city of Dresden.
Today, Amin Reiners-Sakic has successfully defended his PhD thesis titled “Segregation and partitioning in steels: Implications for the recycling of steel“. Huge congratulation, Amin!
There are many universities, where upon finishing a PhD, you receive a title containing “Dr.” Montanuniversität Leoben is the only university worldwide, where your achievements are honoured by the title “Dr.mont”, referring to our history related to mining and therefore to mountains. Despite this, most of our research is orientated to modern high-tech materials. Thus, most of the time, we work hard on the “Dr.” part.
Today, the CMS group actively worked on the “mont” part through an outdoor teambuilding activity in nearby mountains. What a wonderful day at Präbichl!
Last week, Dr. Martin Matas from University of West Bohemia in Pilsen visited the Computational Materials Science group, where he was a postdoc between 2023 and 2-25. Together with Bo Han and David Holec, Martin has discussed his latest work on modelling methane pyrolysis as well as Bo’s progress on modelling H storage in doped MgH2. This was also a great opportunity to celebrate a joint paper recently published in International Journal of Hydrogen Energy.
B. Han, J. Wang, M. Matas, D. Zhang, Y. Jia, Y. Du, D. Holec: "First-principles study of Ti-decorated graphene-based single-atom catalyst for MgH2 dehydrogenation". Int. J. Hydrogen Energy, 207(153379), 153379 (2026). DOI: 10.1016/j.ijhydene.2026.153379
