| About this Abstract |
| Meeting |
2010 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Developing Reliable InteratomicPotentials for HCP Mg-Li Alloys from ab Initio and Experimental Data |
| Author(s) |
Alex Stephan Welcing |
| On-Site Speaker (Planned) |
Alex Stephan Welcing |
| Abstract Scope |
Ultralight hexagonal close packed (HCP) Mg-Li alloys have potential transportation related applications if we can overcome fundamental issues such as instability of its room temperature mechanical properties. This talk will summarize our efforts to develop an interatomic potential for HCP Mg-Li alloys using a modified embedded atom method approach (MEAM) derived from a database of ab initio and experimental data (when available). Ab initio calculations are used to determine single crystal elastic constants, vacancy and interstitial formation and migration energies of 10 HCP Mg-Li alloys. From these, engineering properties such as the ratio of bulk modulus over shear modulus (B/G) and the ratio of Young’s modulus over mass density (Y/>) are calculated. B/G and Y/> values of HCP Mg-Li alloys are compared with those of BCC Mg-Li alloys. An Ashby map of Y/> versus B/G is generated to determine whether or not it is possible to increase both Y/ρ and B/G by changing only the Li composition. |
| Proceedings Inclusion? |
Definite: A CD-only volume |