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QuantumATK - Atomistic Simulation for Materials Publications
Highlighted Publications in Materials Development Applications
Table of Contents
1. Applications in Materials Development
- The Impact of Surface Composition on Tafel Kinetics Leading to Enhance Electrochemical Insertion of Hydrogen in Palladium
- Engineering Palladium Surfaces to Enhance the Electrochemical Storage of Hydrogen
- Prediction of New Metastable HfO₂ Phases: Toward Understanding Ferro and Antiferroelectric Films
- Electronic Properties of NH₄-adsorbed Graphene Nanoribbon as a Promising Candidate for a Gas Sensor
- ATK-ForceField: A New Generation Molecular Dynamics Software Package
- First-principles Green’s-function Method for Surface Calculations: A Pseudopotential Localized Basis Set Approach
- Electron-phonon Scattering from Green’s function Transport Combined with Molecular Dynamics
1a. The Impact of Surface Composition on Tafel Kinetics Leading to Enhance Electrochemical Insertion of Hydrogen in Palladium
Study by Coolescence LLC
Dmiteiyeva et al., App. Surf. Science 440, 224 (2018).
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Coolescence used QuantumATK to explain and give insights into thermodynamics and kinetics of the observed enhancement of the electrical insertion of hydrogen in palladium due to added Pb, Pt and Bi to the Pd to the Pd cathode. DFT nudged elastic band (NEB) calculations were performed to find minimum energy paths of hydrogen dissociating from the metal surface, determine how surface modifications affect hydrogen surface chemical potential, activation energy barriers and the rates of hydrogen insertion and desertion.
“The presented DFT-based method can help to choose the appropriate configuration of surface promoters in a practical and inexpensive way, enabling fast prototyping of highly efficient hydrogen storage systems.”
1b. Engineering Palladium Surfaces to Enhance the Electrochemical Storage of Hydrogen
Study by Coolescence LLC
Hamm et al., J. Electrochem. Soc. 164, A3462 (2017).
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Coolescence used QuantumATK to screen modified palladium (Pd) surfaces, where top Pd atoms are partially displaced with Pt, Bi, and Pb. DFT calculations were performed to obtain Gibbs free energy of adsorption as a function of H coverage, and electron density as a proxy for adsorption energy. These calculations were the first step in the combined modeling-experimental study aiming to engineer palladium surfaces with enhanced electrochemical storage of hydrogen.
“Instead of spending the exorbitant amount of time and resources necessary to experimentally observe the effects of materials, density functional theory (DFT) calculations were used to screen materials for further study.”
1c. Prediction of New Metastable HfO₂ Phases: Toward Understanding Ferro and Antiferroelectric Films
Study by Intermolecular Inc.
Barabash, J. Comput. Electron. 16, 1227 (2017).
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Intermolecular used QuantumATK NanoLab to implement their enumeration procedure as an atk python script, which was used to identify all low-energy metastable phases of HfO₂ instead of just a single lowest energy phase.
“From first principles, we predict several yet-unknown, low-energy, dynamically stable phases of HfO₂."
1d. Electronic Properties of NH₄-adsorbed Graphene Nanoribbon as a Promising Candidate for a Gas Sensor
Study by Fujitsu Ltd
Harada et al., AIP Adv. 6, 055023 (2016).
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Fujitsu used QuantumATK to investigate properties of NH₄-adsorbed armchair graphene nanoribbon (AGNRs) and feasibility of AGNRs as a gas sensor. DFT simulations were performed to study how electronic structure changes due to adsorption. DFT+NEGF approach was used to simulate a back-gated AGNR gas sensor device and investigate how drain current changes with increasing number of adsorbed molecules.
“We may conclude that an AGNR is promising as a highly sensitive gas-sensing material with large outputs.”
1e. ATK-ForceField: A New Generation Molecular Dynamics Software Package
Study by Synopsys QuantumATK team and Fraunhofer Institute for Algorithms and Scientific Computing SCAI
Schneider et al., Modelling Simul. Mater. Sci. Eng. 25, 085007 (2017)
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This paper presents the QuantumATK ForceField module and its algorithms, such as molecular dynamics (MD), adaptive kinetic Monte Carlo (AKMC) and nudged elastic band (NEB). The paper also showcases three case studies performed with QuantumATK ForceField module: calculation of interfacial thermal conductance though a germanium layer in a silicon cluster, selenium vapor deposition simulation and creep simulation of a copper polycrystal.
“The usability of the QuantumATK suite is unparalleled and it can both lower the barrier for beginners in MD simulations as well as make it easier for experts to develop and implement new MD functionality”
1f. First-principles Green’s-function Method for Surface Calculations: A Pseudopotential Localized Basis Set Approach
Study by Synopsys QuantumATK team, University of Iceland and Aalto University
Smidstrup et al., Phys. Rev. B 96, 195309 (2017).
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The paper presents the Green’s-function method for surface calculations and how it is successfully applied to several surface science problems which are challenging to describe using the traditional slab method:
- the calculation of work functions of transition metals
- the calculation of surface states in noble metals and topological insulators
- the calculation of surface band gaps
- band alignment in thin-film semiconductor Si/Ge heterostructures
- electric field on the adsorption of iodine atoms on Pt(111)
“In this method, the system is described as a truly semi-infinite solid with a surface region coupled to an electron reservoir, thereby overcoming several fundamental drawbacks of the traditional slab approach.”
1g. Electron-phonon Scattering from Green’s function Transport Combined with Molecular Dynamics
Study by Synopsys QuantumATK team and Technical University of Denmark
Markussen et al., Phys. Rev. B 95, 245210 (2017).
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This paper presents the MD-Landauer method for reliable and efficient calculations of temperature dependent resistivity and mobility. Temperature effects are taken into account by including electron-phonon scattering (EPC). The paper demonstrates that the calculated mobilities and resistivities for a variety of systems: Si and Au nanowires, Si and Au bulk, Carbon Nano Tubes (CNTs) and graphene, agree semi-quantitatively with those calculated using the state-of-the-art BTE method and with experiments, and trends are correctly reproduced. This shows that the MD-Landauer method is an appealing alternative to BTE to treat EPCs in large and complex (for example, non-crystalline, with defects and substitutions) systems.
“By combining Green’s function based transport calculations and molecular dynamics, we obtain a temperature dependent transmission from which we evaluate the mobility.”
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