An important step for achieving the knowledge-based design freedom on nano-and interfacial materials is attained by elucidating the related surface and interface thermodynamics from the first principles so as to allow engineering the microstructures for desired properties through smartly designing fabrication processing parameters.This is demonstrated for SnO2 nano-particle surfaces and also a technologically important Ag-SnO2 interface fabricated by in-situ internal oxidation.Based on defect thermodynamics,we first modeled and calculated the equilibrium surface and interface structures,and as well corresponding properties,as a function of the ambient temperature and oxygen partial pressure.A series of first principles energetics calculations were then performed to construct the equilibrium surface and interface phase diagrams,to describe the environment dependence of the microstructures and properties of the surfaces and interfaces during fabrication and service conditions.The use and potential application of these phase diagrams as a process design tool were suggested and discussed.
First-principles based calculations were carried out to explore the possible mechanisms of stress/strain aging in Al alloys. Potential effects of temperature and external stress/strain were evaluated on the solvus boundary of Al3Se in Al-Sc alloy, and the interface energy of Al/θ＂ in Al-Cu alloys. Results show that applying tensile strain/stress during conventional aging can significantly decrease the solubility entropy, by red-shifting the phonon DOS at high states. The resulted solvus boundary would shift up on the phase diagram, suggesting a reduced solubility limit and an increased maximum possible precipitation volume of AlaSc in Al-Sc alloy. Moreover, the applied strain/stress has different impacts on the formation energies of different orientated Al/θ＂ interfaces in Al-Cu alloys, which can be further exaggerated by the Poisson effect, and eventually affect the preferential precipitation orientation in Al-Cu alloy. Both mechanisms are expected to play important roles during stress/strain aging.
