|About this Abstract
||2010 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||Development of Reliable Interatomic Potentials for HCP Mg-Li Alloys from Ab Initio and Experimental Data
||Alex Welcing, Srinivasan Gopalan Srivilliputhur, M. I. Baskes, Alfredo Caro
|On-Site Speaker (Planned)
Ultralight hexagonal close packed (HCP) Mg-Li alloys have many potential applications if we can overcome issues including instability of their room temperature properties. We summarize our efforts to develop a modified embedded atom method approach (MEAM) interatomic potential for HCP Mg-Li alloys using an ab initio and experimental database. 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 (γ/ρ) are calculated. B/G and γ/ρ values of HCP Mg-Li alloys are compared with those of BCC Mg-Li alloys. An Ashby map of γ/ρ versus B/G is generated to determine whether or not it is possible to increase both γ/ρ and B/G by changing only the Li composition.
||Definite: A CD-only volume