| About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
High Entropy Materials: Concentrated Solid Solutions, Intermetallics, Ceramics, Functional Materials and Beyond V
|
| Presentation Title |
Short- and Long-Range Chemical Order in AlCrTiV |
| Author(s) |
Michael Widom |
| On-Site Speaker (Planned) |
Michael Widom |
| Abstract Scope |
The AlCrTiV high entropy alloy undergoes an order-disorder transition from body centered cubic (Strukturbericht A2) at high temperatures to the CsCl structure (B2) at intermediate temperatures. We model this transition using first principles Monte Carlo/molecular dynamics simulations. Simulation results are analyzed to obtain the temperature-dependent energy, entropy, heat capacity and occupancy fluctuations. The contribution of chemical disorder to the entropy is calculated on the basis of point and pair cluster frequencies. We further discuss the novel ferrimagnetic properties of the compound, and the nature of the structure at low temperature. |