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5 results on '"Naik, Aakash Ashok"'

1. A Quantum-Chemical Bonding Database for Solid-State Materials

Author

Naik, Aakash Ashok, Ertural, Christina, Dhamrait, Nidal, Benner, Philipp, and George, Janine

Subjects
Condensed Matter - Materials Science, Physics - Computational Physics
Abstract

An in-depth insight into the chemistry and nature of the individual chemical bonds is essential for understanding materials. Bonding analysis is thus expected to provide important features for large-scale data analysis and machine learning of material properties. Such chemical bonding information can be computed using the LOBSTER software package, which post-processes modern density functional theory data by projecting the plane wave-based wave functions onto a local, atomic orbital basis. With the help of a fully automatic workflow, the VASP and LOBSTER software packages are used to generate the data. We then perform bonding analyses on 1520 compounds (insulators and semiconductors) and provide the results as a database. The database structure of the bonding analysis database, which allows easy data retrieval, is also explained. The projected densities of states and bonding indicators are benchmarked on standard density-functional theory computations and available heuristics, respectively. Lastly, we illustrate the predictive power of bonding descriptors by constructing a machine-learning model for phononic properties, which shows an increase in prediction accuracies by 27 % (mean absolute errors) compared to a benchmark model differing only by not relying on any quantum-chemical bonding features., Comment: 20 pages, 6 main figures

Published
2023
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2. Exploring the Thermal and Ionic Transport of Cu+ Conducting Argyrodite Cu7PSe6.

Author

Ghata, Anupama, Bernges, Tim, Maus, Oliver, Wankmiller, Björn, Naik, Aakash Ashok, Bustamante, Joana, Gaultois, Michael W., Delaire, Olivier, Hansen, Michael Ryan, George, Janine, and Zeier, Wolfgang G.

Subjects
THERMOELECTRIC apparatus & appliances, HEAT capacity, DENSITY of states, BOND strengths, PHASE transitions, THERMAL conductivity
Abstract

Understanding the origin of low thermal conductivities in ionic conductors is essential for improving their thermoelectric efficiency, although accompanying high ionic conduction may present challenges for maintaining thermoelectric device integrity. This study investigates the thermal and ionic transport in Cu7PSe6, aiming to elucidate their fundamental origins and correlation with the structural and dynamic properties. Through a comprehensive approach including various characterization techniques and computational analyses, it is demonstrated that the low thermal conductivity in Cu7PSe6 arises from structural complexity, variations in bond strengths, and high lattice anharmonicity, leading to pronounced diffuson transport of heat and fast ionic conduction. It is found that upon increasing the temperature, the ionic conductivity increases significantly in Cu7PSe6, whereas the thermal conductivity remains nearly constant, revealing no direct correlation between ionic and thermal transport. This absence of direct influence suggests innovative design strategies in thermoelectric applications to enhance stability by diminishing ionic conduction, while maintaining low thermal conductivity, thereby linking the domains of solid‐state ionics and thermoelectrics. Thus, this study attempts to clarify the fundamental principles governing thermal and ionic transport in Cu+‐superionic conductors, similar to recent findings in Ag+ argyrodites. [ABSTRACT FROM AUTHOR]

Published
2024
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5. Exploring the Thermal and Ionic Transport of Cu+ Conducting Argyrodite Cu7PSe6.

Author

Ghata, Anupama, Bernges, Tim, Maus, Oliver, Wankmiller, Björn, Naik, Aakash Ashok, Bustamante, Joana, Gaultois, Michael W., Delaire, Olivier, Hansen, Michael Ryan, George, Janine, and Zeier, Wolfgang G.

Subjects
*THERMOELECTRIC apparatus & appliances, *HEAT capacity, *DENSITY of states, *BOND strengths, *PHASE transitions, *THERMAL conductivity
Abstract

Understanding the origin of low thermal conductivities in ionic conductors is essential for improving their thermoelectric efficiency, although accompanying high ionic conduction may present challenges for maintaining thermoelectric device integrity. This study investigates the thermal and ionic transport in Cu7PSe6, aiming to elucidate their fundamental origins and correlation with the structural and dynamic properties. Through a comprehensive approach including various characterization techniques and computational analyses, it is demonstrated that the low thermal conductivity in Cu7PSe6 arises from structural complexity, variations in bond strengths, and high lattice anharmonicity, leading to pronounced diffuson transport of heat and fast ionic conduction. It is found that upon increasing the temperature, the ionic conductivity increases significantly in Cu7PSe6, whereas the thermal conductivity remains nearly constant, revealing no direct correlation between ionic and thermal transport. This absence of direct influence suggests innovative design strategies in thermoelectric applications to enhance stability by diminishing ionic conduction, while maintaining low thermal conductivity, thereby linking the domains of solid‐state ionics and thermoelectrics. Thus, this study attempts to clarify the fundamental principles governing thermal and ionic transport in Cu+‐superionic conductors, similar to recent findings in Ag+ argyrodites. [ABSTRACT FROM AUTHOR]

Published
2024
Full Text
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