About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Signatures of the Effects of Defects on the Bulk Moduli of Crystalline Solids |
Author(s) |
Saryu Jindal Fensin, Richard Hoagland |
On-Site Speaker (Planned) |
Saryu Jindal Fensin |
Abstract Scope |
Defects in a crystal, like point, line, and planar defects, alter the local atomic structure and hence must alter average elastic constants. In this work, we consider a solid with defects as a composite wherein the defected regions have a bulk modulus, K, different from that of the perfect crystal. If the volume fraction of the defected regions is sufficiently small, Vegards Law should apply so that K of the composite depends linearly on the volume fraction. We identify the slope of this linear dependence as the signature, denoted S. Atomistic models of EAM Ni were used to compute K vs. reciprocal volume for several kinds of defects. The results show that S has a distinct value for each defect and is negative for vacancies but positive for the other defects. This data can be used to correlate elastic properties measurements to defect populations under radiation environments. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Composites, |