About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Semiclassical Monte Carlo Simulation of the Heisenberg Model With Near-quantum Accuracy |
Author(s) |
Flynn Walsh, Lin-Wang Wang, Robert O. Ritchie, Mark Asta |
On-Site Speaker (Planned) |
Flynn Walsh |
Abstract Scope |
Magnetic interactions play an important role in the thermodynamics of many technologically important materials. However, most conventional simulations of magnetism, such as classical Monte Carlo sampling of the Heisenberg model, fail to reproduce basic experimental results due to the neglect of spin quantization. Alternatively, a semiclassical approach is motivated through a rigorous comparison of the classical and quantum Heisenberg models. It is found that explicitly quantizing spins in accordance with the local quantum environment vastly improves simulation accuracy while requiring no parameters besides spin quantum numbers. This method is demonstrated by calculating various magnetic properties (heat capacity, magnetization, etc.) for ferromagnets and antiferromagnets in good agreement with experiment and quantum methods over a wide range of temperatures. |
Proceedings Inclusion? |
Planned: |
Keywords |
Modeling and Simulation, Magnetic Materials, Computational Materials Science & Engineering |