High Performance Computing

Tyndall hosts a Tier-2 high performance computing (HCP)cluster consisting of approx. 3000 CPU cores based on Intel and AMD hardware, connected by a fast interconnect and offering 112TB of storage.

The HPC infrastructure is used for the atomic scale simulation of materials, chemistry and physics. Machine Learning tools and visualisation software are available. Software available includes VASP, Quantum Espresso, LAMMPS, atat, QuantumATK, DeepMD, ASE and VESTA and the Intel compiler suite. Other software is available depending on requirements.

The infrastructure is available through engaging with the relevant Tyndall researcher(s) who will facilitate the access and running simulations on the infrastructure.

HPC cluster:

– Intel CPUs

– AMD Opteron CPUs

– 112 TB storage

– Infiniband network

– Runs parallel calculations from 8 – 92 CPU cores

– Linux OS

– Intel compiler suite

– VASP, LAMMPS, Quantum Espresso, DeepMD, ASE, VESTA

 

A research group approaches Tyndall Head of Group to discuss using atomistic simulations to understand better the chemistry and mechanisms in atomic layer deposition of target materials – this includes the precursor chemicals (their stability, decomposition, reactivity) and how the deposition process proceeds at the target substrate. These results are needed for publications on the process.

 

They need access to the capabilities in the Tyndall MMD group for this particular question, which involves running first principles atomistic simulations on the precursor chemicals and their properties followed by calculations of how the molecules interact at the substrate to promote the deposition of the target material. These capabilities are not available within the potential INFRACHIP user group and the Tyndall group is internationally recognised as a leader in this research area so their work will benefit strongly from accessing the Tyndall group’s expertise through INFRACHIP .

 

The results of the research completed through an INFRACHIP project will inform future work on both the precursor chemicals and the deposition processes.

 

In addition, an in-person visit to Tyndall will allow for in-depth discussions that can seed future work and projects which will deliver benefits to both groups and would not otherwise be possible without the access provided by INFRACHIP .

Targeting Manganese Amidinates and ß‐Ketoiminates Complexes as Precursors for Mn‐Based Thin Film Vapor Deposition, M Wilken, A Muriqi, A Krusenbaum, M Nolan, A Devi, Chemistry–A European Journal, 2024, e202401275 doi:10.1002/chem.202401275

 

Self-reducing precursors for aluminium metal thin films: evaluation of stable aluminium hydrides for vapor phase aluminium deposition, N Huster, R Mullins, M Nolan, A Devi, Dalton Transactions 2024, 53 (18), 7711 https://pubs.rsc.org/en/content/articlehtml/2024/dt/d4dt00709c

 

MOCVD of ZrN: Tuning Thin Film Properties Towards Catalytic Applications, JP Glauber, J Lorenz, J Liu, B Müller, S Bragulla, A. Kosta, D. Rogalla, M Wark, M. Nolan, C Harms, A. Devi, Dalton Trans 2024, 53, 15451 https://pubs.rsc.org/en/content/articlelanding/2024/dt/d4dt01252f

 

Nucleation of Co and Ru Precursors on Silicon with Different Surface Terminations: Impact on Nucleation Delay, J Liu, R Mullins, H Lu, DW Zhang, M Nolan, The Journal of Physical Chemistry C 2023, 127 (28), 13651 https://pubs.acs.org/doi/full/10.1021/acs.jpcc.3c02933

 

S patially Templated Nanolines of Ru and RuO2 by Sequential Infiltration Synthesis

N Poonkottil, E Solano, A Muriqi, MM Minjauw, M Filez, M Nolan, C. Detavernier, J. Dendooven, Chemistry of Materials 2022, 34 (23), 1034 https://pubs.acs.org/doi/pdf/10.1021/acs.chemmater.2c01866

 

Atomic Layer Deposition of Intermetallic Fe4Zn9 Thin Films from Diethyl Zinc,

R Ghiyasi, A Philip, J Liu, J Julin, T Sajavaara, M Nolan, M Karppinen, Chemistry of Materials 2022, 34 (11), 5241, https://pubs.acs.org/doi/full/10.1021/acs.chemmater.2c00907

 

Origin of enhanced thermal atomic layer etching of amorphous HfO2, R Mullins, JJ Gutiérrez Moreno, M Nolan, Journal of Vacuum Science & Technology 2022, A 40 (2), 022604, https://pubs.aip.org/avs/jva/article/40/2/022604/2843634

 

Self-limiting nitrogen/hydrogen plasma radical chemistry in plasma-enhanced atomic layer deposition of cobalt, J Liu, H Lu, DW Zhang, M Nolan, Nanoscale 2022, 14 (12), 4712, https://pubs.rsc.org/en/content/articlehtml/2022/nr/d1nr05568b

 

Typical Projects:

1. Horizon Europe CONCEPT (Crystalline oxides for next generation computing and photonic devices) – simulations of atomic layer deposition of crystalline, complex metal oxides
2. Semiconductor Research Corporation (SRC) NoveltALE – new atomic layer etching chemistries developed using atomistic simulations
3. Research Ireland / SFI AMBER Centre GamingCoat – developing new low-friction coatings and their deposition (using ALD) from atomistic simulations.

Access Provider / Facilities