材料科学发展的若干前沿问题.PPTVIP

2.1 Experimental approach Phase diagram measurement: Equilibrated alloys, diffusion couple, XRD, EPMA, DTA, DSC, SEM Measurement of enthalpy of formation and heat capacity Directional solidification: Temperature gradient: 45K/cm; Growth rate: 0.04445cm/s XRD, EPMA 2.2 Computational approach CALPHAD method (thermodynamic modeling) First-principles method (Enthalpy of formation computation) Molecular dynamics (Diffusion coefficient caculation) VASP-Vienna Ab Initio Simulation Package Physical Fundamental: Density Function Theory Thermodynamic database for the Al-Fe-Mg-Mn-Si-Cu-Ni-Zn system Thermodynamic modeling Thermodynamic modeling Table 1. Calculated enthalpy of formation for AlNi2Si (kJ/mole-atoms) A thermodynamic database of Al-Fe-Mg-Mn-Si-Cu-Ni-Zn-(+more elements) system is being constructed; A kinetic database of Al-Fe-Mg-Mn-Si-Cu-Ni-Zn system is being constructed; Hybrid approach: Key experiment + CALPHAD + First-principles method; The thermodynamic and kinetic database are used to describe the solidification behaviors of Al alloys. * Yong Du, W.W. Zhang, W. Xiong State Key Lab of Powder Metallurgy, Central South University, China R.X. Hu, P. Nash Thermal Processing Technology Center, Illinois Institute of Technology, USA A Novel Approach for Acquiring Thermodynamic Database of Al Alloys and Investigation of Microstructure during Solidification of Al Alloys ?The 3rd International Symposium Light Metals and Composite Materials, Belgrade, Serbia, September 12-14, 2008. ?Celebration of the 200th Anniversary of University of Belgrade Contents 1. Motivation 2. Experimental and computational approaches 3. Results and discussion 3.1 Thermodynamic data of Al alloys: case study for the Al-Ni-Si system 3.2 Solidification behaviors of Al356.1 alloy Equilibrium solidification Scheil model Mircomodel 4. Summary Al-based alloys are widely used as aeronautic and civil materials Among many commercial alloys (Al-, Fe-,