Andrew Ian Duff
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View article: Low-energy phonons in single crystal <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>ZrW</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>8</mml:mn></mml:msub></mml:mrow></mml:math>
Low-energy phonons in single crystal Open
ZrW2O8 is the prototypical example of a material exhibiting negative thermal expansion (NTE). It is now widely accepted that in ZrW2O8, and in many other framework materials exhibiting NTE, a collection of low energy phonon modes, as oppos…
View article: Automated potential development workflow: Application to BaZrO3
Automated potential development workflow: Application to BaZrO3 Open
We present a Python workflow, Automated Potential Development (APD), for automating the development of interatomic potentials, including calculation of density functional theory (DFT) fitting data, optimization of potentials, and potential…
View article: Beyond Rattling: Tetrahedrites as Incipient Ionic Conductors
Beyond Rattling: Tetrahedrites as Incipient Ionic Conductors Open
Materials with ultralow thermal conductivity are crucial to many technological applications, including thermoelectric energy harvesting, thermal barrier coatings, and optoelectronics. Liquid‐like mobile ions are effective at disrupting pho…
View article: Development of the RF-MEAM Interatomic Potential for the Fe-C System to Study the Temperature-Dependent Elastic Properties
Development of the RF-MEAM Interatomic Potential for the Fe-C System to Study the Temperature-Dependent Elastic Properties Open
One of the major impediments to the computational investigation and design of complex alloys such as steel is the lack of effective and versatile interatomic potentials to perform large-scale calculations. In this study, we developed an RF…
View article: DFT, potential optimization and LAMMPS MD data for BaZrO3
DFT, potential optimization and LAMMPS MD data for BaZrO3 Open
Data generated as part of the Automated Potential Development (APD) workflow applied to BaZrO3. Includes: CASTEP DFT data, including the original molecular dynamics (MD) and also query-by-committee single-shot calculations; potential optim…
View article: DFT, potential optimization and LAMMPS MD data for BaZrO3
DFT, potential optimization and LAMMPS MD data for BaZrO3 Open
Data generated as part of the Automated Potential Development (APD) workflow applied to BaZrO3. Includes: CASTEP DFT data, including the original molecular dynamics (MD) and also query-by-committee single-shot calculations; potential optim…
View article: Exploring the limits of machine-learned potentials for chemically complex multicomponent systems
Exploring the limits of machine-learned potentials for chemically complex multicomponent systems Open
Chemically complex multicomponent alloys have garnered widespread interest owing to their exceptional properties coming from a sheer inexhaustible compositional space. The complexity poses severe challenges for atomistic modelling and inte…
View article: A Model for the Simulation of the CnEm Nonionic Surfactant Family Derived from Recent Experimental Results
A Model for the Simulation of the CnEm Nonionic Surfactant Family Derived from Recent Experimental Results Open
Using a comprehensive set of recently published experimental results for training and validation, we have developed computational models appropriate for simulations of aqueous solutions of poly(ethylene oxide) alkyl ethers, an important cl…
View article: A review of cold sintering processes
A review of cold sintering processes Open
The need to reduce the energy consumed and the carbon footprint generated by firing ceramics has stimulated research to develop consolidation techniques operating at lower temperatures, ideally not exceeding 300 °C. This has been realised …
View article: Fast anharmonic free energy method with an application to vacancies in ZrC
Fast anharmonic free energy method with an application to vacancies in ZrC Open
We propose an approach to calculate the anharmonic part of the\nvolumetric-strain and temperature dependent free energy of a crystal. The\nmethod strikes an effective balance between accuracy and computational\nefficiency, showing a $\\tim…
View article: Electron and phonon interactions and transport in the ultrahigh-temperature ceramic ZrC
Electron and phonon interactions and transport in the ultrahigh-temperature ceramic ZrC Open
We have simulated the ultra-high-temperature ceramic zirconium carbide (ZrC)\nin order to predict electron and phonon scattering properties, including\nlifetimes and transport. Our predictions of heat and charge conductivity, which\nextend…
View article: Spontaneous Frenkel pair formation in zirconium carbide
Spontaneous Frenkel pair formation in zirconium carbide Open
With density functional theory we have performed molecular dynamics simulations of ZrC which displayed spontaneous Frenkel pair formation at a temperature of 3200 K, some 500 K below the melting point. To understand this behaviour, rarely …