QuantumATK - Atomistic Simulation for Materials Publications

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.

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.

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 atkhpython script, which was used to identify all low-energy metastable phases of HfO₂ instead of just a single lowest energy phase. 

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. 

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.

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)