About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Thermodynamics and Kinetics of Alloys
|
Presentation Title |
Interfacial Properties and Crystal Growth of Ni, Ti and Ni50Al50 from Molecular Dynamics Simulations |
Author(s) |
Roberto E. Rozas, Pedro Toledo |
On-Site Speaker (Planned) |
Roberto E. Rozas |
Abstract Scope |
Molecular dynamics simulations are used to study crystal growth and interfacial properties in metallic systems of Ni, Ti and Ni50Al50. This study is focussed on the simulation of crystal-liquid interfaces at the melting temperature Tm, i.e.~in equilibrium. From the analysis of capillary-wave fluctuations, the interfacial stiffness and free energy as well as kinetic growth coefficients for different crystal orientations are determined.
Here, the growth coefficients are extracted from time- and wavenumber-dependent height-height correlation functions. The kinetic growth coefficients are also estimated using the free solidification
method and compared to those obtained from the capillary-wave fluctuations. While the B2 crystalline structure of Ti (bcc) and Ni50Al50 (B2) lead to much smaller anisotropies of the interfacial properties than those of the face-centered cubic (fcc) crystalline structure of Ni, the crystal growth in pure systems as Ni and Ti is a factor of about 10 faster than that in the binary Ni50Al50 alloy.
We acknowledge financial support by Centro CRHIAM Project ANID/FONDAP/15130015 and Project ANID/FONDECYT/1190101. |
Proceedings Inclusion? |
Planned: |
Keywords |
Solidification, Modeling and Simulation, Characterization |