Fusion spin-lattice dynamics simulations helps better understanding materials properties

A new software architecture and data structure concepts

The technology is a spin-lattice dynamics code intended to serve as an introductory computer simulation tool for undergraduate students, scientists, researchers, and others familiar with molecular dynamics. The approach that was followed during the development of SPILADY involved introducing a number of new software architecture and data structure concepts, that differ from those used in other implementations of spin-lattice dynamics, including earlier numerical realizations of the method.

SPILADY (pronounced as [spileidi]) is a computer program written at the Culham Centre for Fusion Energy from March 2014 to July 2015. The development and release of this SPILADY program has been made possible through the support provided by a EUROfusion Enabling Research grant WP14-ER-01/CCFE-02 “Dynamic Evolution of Non-Equilibrium High Temperature Thermodynamic Properties of Magnetic Metals”. The work was carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 and from the RCUK Energy Programme.

Understanding lattice dynamics is important for a number of key applications. The propagation of sound waves in crystals are a practical example of the role of lattice dynamics, as also is the interaction of materials with light. Applications of the method include atomistic models for defects, dislocations and surfaces in magnetic materials, thermally activated diffusion of defects, magnetic phase transitions, and various magnetic and lattice relaxation phenomena.

SPILADY version 1.0 is distributed under the Apache License for undergraduate students, scientists, researchers. Spin-lattice dynamics simulations have been applied to a diverse range of applications in fission and fusion, and beyond. For example, simulations explain the anomalous variation of elastic constants, lattice structure, vacancy formation and migration energy near the Curie temperature. Other applications explored using spin-lattice dynamics simulations include the correlated dynamics of magnetic moments in thin films, ultrafast demagnetization of materials by a laser pulse, and ultra-high frequency magnetic refrigeration

Increase the reliability and accuracy of materials characterization and developments.

Lattice dynamics support to simulate and measure properties such as thermodynamics, superconductivity, phase transitions, thermal conductivity, and thermal expansion. This increase the reliability and accuracy of materials characterization and developments.

Distribution of SPILADY under open source APACHE license – The economic value is measured under its further use by students who might continue to use it in their future jobs as well as non fusion scientists in their R&D projects funded by other sources