Ab-Initio Materials Simulation (AIMS)
Overview      Ab-Initio Materials Simulation (AIMS) software package is designed to calculate and analyze materials properties with a self-explanatory user guide. It initially focuses on dealing with solid-solid interface materials such as heterostructures and grain boundary structures. The software is designed with two major goals:
      i) To train next-generation research scientists (graduate and undergraduate students) with expertise in materials simulation and modelling.
     ii) To perform high-throughput design and screening of advanced functional and structural materials using the built-in materials properties analysis modules and data-mining algorithms.
     The software is written in Python code, and the code will be released after finishing development and robustness testing.
Several application examples:

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Ab-Initio Modeling (AIM) of Interface and Surface: Why are the ab-initio modeling of materials interfaces are important?
     Interfaces often control a wide range of mechanical, electronic, transport and catalytic properties and play crucial roles in technological applications. Various types of materials interfaces include solid/solid, solid/liquid, solid/gas, or solid/vacuum (surface) interfaces. Our aim is to build a research platform to study the thermodynamic, mechanical, physical, and chemical properties of interfaces to establish our fundamental understanding of the interfaces and designing novel structural and functional materials by a combined first-principles modeling and experimental approach.
Active Research Projects on Materials Interfaces Research Thrust 1: Development of Interfacial "Phase" Diagrams
     The ultimate goal of this research thrust, which is currently supported by a National Security Science and Engineering Faculty Fellow (NSSEFF) program (under the grant no. N00014-15-1-0030; see project summary) led by Prof. Jian Luo and Prof. Kesong Yang, is to develop thermodynamic models to construct interfacial “phase” diagrams by combining ab-initio modeling, statistical thermodynamic models, and experimental approach. We will employ ab-initio electronic structure calculations with complementary experiments to obtain parameters for developing statistical thermodynamic models to predict the formation and stability of 2-D interfacial “phases” (also called “complexions”; see the figure below for a series of grain boundary complexions) and the transformations among them. Moreover, we will validate the interfacial “phase” diagrams experimentally and understand their roles in controlling microstructural evolution and mechanical and other physical (e.g., ionic) properties. A focus of this NSSEFF project is represented by studying grain boundaries in structural ceramics and alloys. The collaboration between Prof. Jian Luo and Prof. Kesong Yang on this NSSEFF program is focused on modeling oxide surfaces and interfaces, including the development of a set of DFT based methods, tools and software to compute the interfacial energies, structures and properties.

Research Thrust 2: Perovskite-based Interface Materials Systems
     One of the technical challenges to design next-generation nanoelectric devices is to achieve and control exceptionally high charge carrier densities within structures on nanometer scales. The two-dimensional electron gas (2DEG) that forms at the interface between two heterogeneous semiconductors offers one avenue to overcome this challenge. The recent discovery of 2DEG at the LaAlO3/SrTiO3 (LAO/STO) interface has triggered a new era in the experimental and theoretical research of perovskite-oxide-based interfaces. Currently, our research focus is to explore possibilities to tailor materials properties of perovskite-based 2DEG systems by constructing a fundamental understanding of the interface-driven electron transport phenomenon. Meanwhile, we are developing a materials discovery platform to search for novel 2DEG systems that exhibit superior materials properties for applications in nanoelectronic devices using Materials Genome Approach.