Atomistic design of functional materials
The goal of our proposal is to achieve a fundamental understanding of the behaviour of advanced materials under equilibrium and non-equilibrium conditions by studying their electronic and atomic structure using current cutting-edge computational methods. This will enable us to have access to a set of materials parameters which are limited with experimental methods and to reveal composition-structure-property relations needed for materials assay and optimization. The research will be focused on phase transformations and fundamental properties of materials related to lattice defects by means of first-principles calculations. Special emphasis will be put on low-dimensional systems, such as surfaces, interfaces and grain boundaries. We will focus on phenomena like elastic and plastic deformation, solid solution hardening, surface reconstruction, faceting and roughening. Modeling these phenomena requires the knowledge of a series of physical parameters: structure and energy of the main alloy phases, interphase boundaries, stacking fault energy, intrinsic energy barriers, surface energy and stress, segregation energy and segregation profile, surface elastic constants, interfacial energy and interfacial stress, etc. The experimental determination of the above parameters, even in the case of pure metals, is not always feasible, and the limited amount of available data in the case of concentrated alloys involves a large degree of uncertainty. On the other hand, modern atomic-scale techniques based on first-principles quantum theory offer an elegant and accurate solution to the problem. First-principles theory in materials science provides atomic-level understanding and facilitates the design of advanced materials.