Theory of materials under extreme conditions

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Materials that perform in extreme environments of high pressure, temperature, strain electric, and magnetic field are essential to a diverse range of technologies that provide safe, economic, and reliable energy. Examples include the synthesis of high energy density materials, nuclear fission and fusion reactors, and waste management. The knowledge of materials under extreme conditions is also of fundamental scientific importance and crucial for understanding planetary formation, and the physics and chemistry of the earth and its climate. The main focus of our research is the study of systems at high pressure and/or temperature conditions by means of theoretical ab initio methods. Ab initio simulation is an approach where the fundamental equations of quantum mechanics, describing the microscopic properties of materials, are solved numerically without the need for input from experiment. The scientific objectives of the program include: (i) using pressure as a unique tool for the synthesis of novel energetic materials; (ii) answering the fundamental question for the existence and nature of chemical bonding at ultrahigh compression; and (iii) predicting the thermodynamic and structural properties of systems relevant to planetary science. In relation to the above scientific goals, the research program has several technical objectives. These includes the development of computational frameworks for: (i) rapid prediction of finite-temperature structural stability at high pressure; (ii) efficient calculations of liquid and high-temperature-solid free energies; (iii) accurate simulation of materials at extreme compression; and (iv) simulations of mass transport processes in diverse environments and realistic time and length scales.