Projects: Materials Science

ALCF projects cover many scientific disciplines, ranging from biology and physics to materials science and energy technologies. Filter ongoing and past projects by allocation program, scientific domain, and year.

Award ALCC
Domain Materials Science
Hours 620,000 Node-Hours

Predictive Modeling and Machine Learning for Functional Nanoporous Materials Consortium/End-Station

PI J. Ilja Siepmann
Functional Nanoporous Materials

Award ALCC
Domain Materials Science
Hours 200,000 Node-Hours

Modeling the Response of Fusion Plasma Facing Components

PI Brian Wirth, Oak Ridge National Laboratory/University of Tennessee
Fusion Plasma Facing Components

Award ADSP
Domain Materials Science

Constructing and Navigating Polymorphic Landscapes of Molecular Crystals

PI Alexandre Tkatchenko, University of Luxembourg
Molecular crystal structure prediction for tricyano-1,4-dithiino[c]-isothiazole.

Award ADSP
Domain Materials Science

Data­-Driven Molecular Engineering of Solar­ Powered Windows

PI Jacqueline Cole, University of Cambridge
Abstract representation of solar-powered windows

Award ADSP
Domain Materials Science

Machine Learning Magnetic Properties of van der Waals Heterostructures

PI Efthimios Kaxiras, Harvard University

Award INCITE
Domain Materials Science
Hours .65 Million Core-Hours

Reactive Meroscale Simulations of Tribological Interfaces

PI Subramanian Sankaranarayanan, Argonne National Laboratory
Atomistic simulations indicate that both silicon and molybdenum induce structural degradation of nanodiamonds: silicon induces rapid amorphization of the diamond lattice and the amorphous carbon subsequently transforms into carbon onions (pictured) which lead to a near frictionless state.

Award INCITE
Domain Materials Science
Hours 12.5 Million Core-Hours

Petascale Simulations for Layered Materials Genome

PI Aiichiro Nakano, University of Southern California
Machine learning-guided computational synthesis of MoS2 monolayer by chemical vapor deposition. The local structures are classified into 1T-crystal (green), 2H-crystal (red) and disordered (blue) phases. Superimposed is a neural-network model for phase/defect identification and classification.

Award INCITE
Domain Materials Science
Hours 17 Million Core-Hours

Materials and Interfaces for Organic and Hybrid Photovoltaics

PI Noa Marom, Carnegie Mellon University

Award INCITE
Domain Materials Science
Hours 1.75 Million Core-Hours

Predictive Simulations of Functional Materials

PI Paul Kent, Oak Ridge National Laboratory
Diffusion Monte Carlo spin density difference between bulks of potassium-doped nickel oxide and pure nickel oxide, showing the effects of substituting a potassium atom (center atom) for a nickel atom on the spin density of the bulk.

Award INCITE
Domain Materials Science
Hours 5.18 Million Core-Hours

Advancing Electronic Stopping Simulation: From Solids to DNA

PI Yosuke Kanai, University of North Carolina at Chapel Hill

Award Aurora ESP
Domain Materials Science

Many-Body Perturbation Theory Meets Machine Learning to Discover Singlet Fission Materials

PI Noa Marom, Carnegie Mellon University
Marom Aurora ESP

Award ALCC
Domain Materials Science
Hours 20 Million Core-Hours

Impact of Grain Boundary Defects on Hybrid Perovskite Solar Absorbers

PI Wissam Saidi, University of Pittsburgh
Pb trimer

Award ALCC
Domain Materials Science
Hours 90 Million Core-Hours

Imaging and Controlling Elemental Contrast of Nanocluster in Intense X-ray Pulses

PI Phay Ho, Argonne National Laboratory

Award ALCC
Domain Materials Science
Hours 42 Million Core-Hours

Predictive Modeling and Machine Learning for Functional Nanoporous Materials

PI J. Ilja Siepmann, University of Minnesota

Award ALCC
Domain Materials Science
Hours 100 Million Core-Hours

Large Scale Simulations of Heterogeneous Materials for Energy Conversion Applications

PI Giulia Galli, University of Chicago/Argonne National Laboratory

Award ALCC
Domain Materials Science
Hours 80 Million Core-Hours

Modeling Fusion Plasma Facing Components

PI Brian Wirth, Oak Ridge National Laboratory/University of Tennessee

Award INCITE
Domain Materials Science
Hours 200 Million Core-Hours

Petascale Simulations for Layered Materials Genome

PI Aiichiro Nakano, University of Southern California
Computational synthesis and laser-induced patterning of a transition-metal dichalcogenide monolayer

Award INCITE
Domain Materials Science
Hours 260 Million Core-Hours

Materials and Interfaces for Organic and Hybrid Photovoltaics

PI Noa Marom, Carnegie Mellon University
Singlet fission (SF) materials ranked with respect to a two-dimensional descriptor

Award INCITE
Domain Materials Science
Hours 100 Million Core-Hours

Predictive Simulations of Functional Materials

PI Paul Kent, Oak Ridge National Laboratory
Diffusion Monte Carlo spin density difference between bulks of potassium-doped nickel oxideand pure nickel oxide

Award INCITE
Domain Materials Science
Hours 140 Million Core-Hours

Modeling Electronic Stopping in Condensed Matter under Ion Irradiation

PI Yosuke Kanai, University of North Carolina at Chapel Hill
A snapshot from non-equilibrium electron dynamics simulationof solvated DNA under proton irradiation.