Jaakko Akola
Background and activities
Computational Physics: DFT and atomistic simulations of materials, nanoparticles, molecules, and interfaces
- Coordinator of the NTNU Digital Transformation project "Rational Alloy Design - AllDesign"
- Coordinator of the H2020-NMP project "CritCat" (www.critcat.eu) on computational development of new catalyst materials
- Work package leader of the KPN project "SumAl" on solute clustering in aluminum alloys (Research Council of Norway)
My group performs massively-parallel simulations of materials and biomolecules at the atomistic scale using electronic structure calculations (DFT), classical molecular mechanics (MM) and Monte Carlo (MC) methods. Most recently, we have started work with machine learning concepts to enable rational design of materials which can provide an alternative theory-based approach for experimental trial-and-error methods. The general objective of our research is to study the detailed atomic structure of a system and its function. The problems involve current technological applications in the fields of materials science, chemistry, and biochemistry. Characteristic for our application-oriented projects is the strong collaboration with experimental colleagues.
The main research topics are:
- Amorphous semiconductor materials in nonvolatile memory applications, especially chalcogenide alloys (DVD-RAM, DVD-RW, Blu-ray Disc, Phase-change RAM, Conductive-bridging RAM)
- Glasses in general: Novel oxide-based materials, chalcogens, pnictides, etc.
- Noble metal nanoparticles (Au, Ag, Pt, Pd) with various coatings and environments (surface, solution and biological environment)
- H2020-NMP project CritCat: Size-selected metal clusters as replacements of the Platinum Group Metals in heterogeneous and electrocatalysis (hydrogen energy, CO2 chemistry)
- Intermetallic alloys based on aluminum; clustering, precipitate formation and hardening effects
Lectures, autumn 2019: Classical Mechanics (TFY4345)
Scientific, academic and artistic work
A selection of recent journal publications, artistic productions, books, including book and report excerpts. See all publications in the database
Journal publications
- (2022) Density functional simulations of a conductive bridging random access memory cell: Ag filament formation in amorphous GeS2. PHYSICAL REVIEW MATERIALS. vol. 6 (3).
- (2022) Electric-field-induced annihilation of localized gap defect states in amorphous phase-change memory materials. Acta Materialia. vol. 223.
- (2021) Comparison of optical response from DFT random phase approximation and a low-energy effective model: Strained phosphorene. Physical review B (PRB). vol. 104 (11).
- (2021) Melt-quenched and as-deposited structures of amorphous selenium: a density functional/ molecular dynamics comparison. Journal of Physics: Condensed Matter. vol. 33 (44).
- (2021) Training sets based on uncertainty estimates in the cluster-expansion method. Journal of Physics: Energy. vol. 3 (3).
- (2020) Precipitate formation in aluminium alloys: Multi-scale modelling approach. Acta Materialia. vol. 195.
- (2020) Strain-engineered widely tunable perfect absorption angle in black phosphorus from first principles. Physical review B (PRB). vol. 102 (11).
- (2020) Josephson effect in graphene bilayers with adjustable relative displacement. Physical Review Research (PRResearch). vol. 2 (3).
- (2020) Density functional simulations of pressurized Mg-Zn and Al-Zn alloys. PHYSICAL REVIEW MATERIALS. vol. 4 (4).
- (2020) Conductivity control via minimally invasive anti-Frenkel defects in a functional oxide. Nature Materials. vol. 19.
- (2020) Density functional and classical simulations of liquid and glassy selenium. Physical review B (PRB). vol. 102 (10).
- (2020) Very sharp diffraction peak in nonglass-forming liquid with the formation of distorted tetraclusters. NPG Asia Materials. vol. 12.
- (2020) Structure and properties of densified silica glass: characterizing the order within disorder. NPG Asia Materials. vol. 12.
- (2019) Synergistic Computational-Experimental Discovery of Highly Selective PtCu Nanocluster Catalysts for Acetylene Semihydrogenation. ACS Catalysis. vol. 10.
- (2019) CLEASE: a versatile and user-friendly implementation of cluster expansion method. Journal of Physics: Condensed Matter. vol. 31 (32).
- (2019) Highly ductile amorphous oxide at room temperature and high strain rate. Science. vol. 366 (6467).
- (2019) Combined experimental and theoretical study of acetylene semi-hydrogenation over Pd/Al2O3. International Journal of Hydrogen Energy. vol. 45 (2).
- (2019) Atomistic simulations of early stage clusters in Al-Mg alloys. Acta Materialia. vol. 166.
- (2019) The Role of Temperature and Lipid Charge on Intake/Uptake of Cationic Gold Nanoparticles into Lipid Bilayers. Small. vol. 15 (23).
- (2019) Varying oxygen coverage on Cu55 and its effect on CO oxidation. Physical Chemistry, Chemical Physics - PCCP. vol. 21 (21).