Integrated Computational Materials Engineering (ICME) for Al-Cu-X (X=Li, Mg, Zr): First-Principles Computations of Thermodynamics, Kinetics, and Precipitation

Project: Research project

Project Details


The objective of this collaborative project is to use atomic-scale density functional theory (DFT) calculations to study how the precipitation behavior (as defined by the type, morphology, and distribution) is affected by alloying element X and aging in Al-Cu-X alloys (X=Li, Mg, Zr). We will specifically focus on T1 (Al2CuLi), ’ (Al2Cu), ’ Al3Li, S (Al2CuMg) and other stable and metastable precipitate phases in these alloy systems. DFT calculations will be used to construct properties (bulk energetics, interfacial energies, diffusion behavior) that form the integrated connections with other modeling efforts in the ICME scheme, such as kinetic Monte Carlo simulations, phase-field modeling of microstructural evolution, CALPHAD phase diagram calculations, and DICTRA phase transformation calculations.
Effective start/end date9/1/158/31/19


  • Beijing Institute of Aeronautical Materials (Agmt 10/08/2015)


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