CAREER: Chemical trends of elements under pressure and their effects on the form and properties of materials

Facing to many severe challenges in energy and resources, our community has been driven with searching new and unconventional materials and is exhausting the materials design with traditional formula. The materials with atypical compositions may provide potential solutions and have attracted intensive attention recently. High-pressure techniques have been demonstrated to be an effective method at achieving unusual states of matter including materials with atypical composition. This Career proposal is aimed at studying how the chemical properties of elements change under pressure and how to utilize this knowledge to understand, to design and achieve materials with unusual and desired properties. We will employ computer simulations that can automatically search crystal structures of proposed compounds with a new formula based on accurate quantum mechanics description of electronic states. . The integrated educational activities include the incorporation of computer simulations of real materials in the undergraduate and graduate curriculum and the training of basic materials calculations for students conducting research work in labs. Proposed outreach activities aim at revealing atomic structure and its relation to the physical properties and functions essential for modern technologies to local community college and high school students.