We are very excited to welcome our new dedicated state-of-the-art “fat node” (jargon for “high memory server”) SUMO, which we will use primarily to train machine learning GAP potentials. These potentials use lots of structural and energy/forces atomic data, and thus require large amounts of RAM. Our SUMO-I machine (we’re being optimistic that there will …
Our latest work (of a long list) on amorphous carbon simulation, titled “Machine learning driven simulated deposition of carbon films: From low-density to diamondlike amorphous carbon” just appeared in Physical Review B (https://doi.org/10.1103/PhysRevB.102.174201, check also on arXiv if you don’t have an APS subscription). This paper is the product of a lot of work, spanning …
I have been awarded the Academy of Finland Research Fellow position (see official decision). This is a fully-funded 5-year personal fellowship that also includes funds for start building (in our case consolidate) a research group, enough to cover one researcher at the postdoctoral level. The project will focus on the development of flexible machine-learning-based reactive …
The availability of new piezoelectric materials compatible with silicon chip integration for micro-electromechanical systems (MEMS) application is a highly attractive prospect. These new materials will help to bridge the gap between mechanical and electronic devices, making MEMS increasingly small and efficient. AlN is today’s industry’s standard and research is intensifying worldwide on AlN derivatives such as ScAlN. By alloying AlN with Sc, the crystal lattice is locally distorted due to the phase competition between the rock-salt ScN and wurtzite AlN structures, resulting in a progressive transition of AlN from wurtzite into a hexagonal-layered structure as the amount of Sc dopant atoms increases. This, in turn, induces an enhancement of the piezoelectric coefficients of ScAlN up to 50% Sc content (see figure).
Our team has secured over 560k EUR of funding to carry out research on electrochemical transformation of CO2 into more valuable C1 compounds, that is, compounds like methane (CH4) and methanol (CH3OH) that can be used as fuels. Miguel Caro is Principal Investigator of the project, which will be a collaboration with coPI Prof. Hannes …
Group-III nitrides are material compounds of nitrogen (N) and the elements in the first column of the p-element block of the periodic table (technically, group IIIB): boron (B), aluminium (Al), gallium (Ga), indium (In) and thallium (Tl). The compounds AlN, GaN, InN and their alloys are technologically important semiconductors with multiple applications in optoelectronics, in particular incorporated in LEDs for light production. Much of my work during my PhD at the Tyndall National Institute focused on the study of some of the properties of these materials.
Our two papers on understanding experimental X-ray spectra of materials utilizing simulated references just got accepted (and appeared as “just accepted” manuscripts) in Chemistry of Materials as Part I (more qualitative) & Part II (more quantitative). These papers are a collaboration of our group (Anja Aarva, who did most of the work, Tomi Laurila and …
The Academy of Finland funded COMPEX project (Towards accurate computational experimentation: machine-learning-driven simulation of nanocarbon synthesis) started on September 1st, 2019. This project will focus on developing atomistic simulation tools based on machine learning interatomic potentials to carry out large scale molecular dynamics and long-time-scale dynamics simulations to elucidate the growth mechanisms in carbon nanomaterials …
From July 23rd to July 26th I attended the IEEE Nano 2018 Conference in Cork, Ireland. Since I got my PhD in 2013 precisely from University College Cork, this was a great opportunity to catch up with colleagues, discuss about ongoing collaborations with my former group in Tyndall, learn about the latest developments in Nanoscience …
Read more on redox potentials: https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00314