This award supports research and education whose ultimate goal is to rationally design new superconductors, materials through which electric current can flow without losing energy, via computational modeling. Replacing copper wires with superconducting power lines would have a tremendous impact on the electrical power infrastructure of the USA, but unfortunately all of the currently known superconductors must be cooled down to very low temperatures before they become superconducting. Research suggests that hydrogen-rich solids could potentially behave as superconductors at high temperatures, and they will therefore be the focus of this project.
Just like diamond can be synthesized at high pressure within the earth, researchers can use pressure as a variable to create new materials with unusual properties that may remain stable when the pressure is released. A number of new superconductors have been synthesized in this way. However, since these experiments are very difficult to perform, computational predictions can accelerate new materials discovery. The PI will carry out calculations based upon quantum mechanics to predict promising new targets for synthesis, and collaborate with leading experimental groups in high-pressure research that will attempt to synthesize these materials. To advance this goal the PI will further develop a set of software tools, which can be used to computationally predict the structure of a solid without any experimental information. These tools are made freely available to the materials science, physics and chemistry communities, thereby advancing rational materials design as well as current and future discoveries in science and engineering.
Graduate and undergraduate students will be trained in rational computational materials design and programming, thereby preparing them for future careers where synergy between theory, computation and experiment leads to innovation. Student and faculty exchange with a primarily undergraduate, minority serving institution (California State University San Bernardino) will expose these students to research and future career opportunities in STEM fields, and train them in state-of-the-art materials modeling techniques.
This award supports theoretical research and education that will lead towards the rational design of novel superconductors. The PI will computationally predict the crystal structures of materials with unique stoichiometries and structures that can be synthesized using the pressure variable, and study their electronic structures and properties via first-principles calculations. Focus will be placed on compounds containing hydrogen doped with a p-block element because strong covalent bonds between the p-block atoms may render these structures metastable upon decompression to atmospheric pressures, and both experiment and theory suggest that binary hydrides may have a high superconducting transition temperature. The PI will also study binary polar intermetallics, as it has already been demonstrated that many of these can be synthesized at modest pressures, remain stable at atmospheric conditions, and behave as BCS superconductors. New, perhaps completely unexpected, chemistry and totally new types of materials will be discovered theoretically, and the predictions will be confirmed by leading experimental groups in high pressure research.
The award will also support the further development of the "XtalOpt" evolutionary algorithm, which can be used to predict the structure of an extended system given only its stoichiometry. Key developments will increase the size and complexity of the unit cells that can be predicted without any experimental information, and accelerate the progress of a priori structure prediction for extended systems. The crystallography suite within the highly popular chemical builder, editor and visualizer "Avogadro", will be further advanced. Because XtalOpt and Avogadro are written under licenses approved by the Open Source Initiative, the program code can be re-used, thereby contributing towards cyberinfrastructure as well as current and future discoveries in science and engineering.
Graduate and undergraduate students will be trained in rational computational materials design and programming, thereby preparing them for future careers where synergy between theory, computation and experiment leads to innovation. Student and faculty exchange with a primarily undergraduate, minority serving institution (California State University San Bernardino) will expose these students to research and future career opportunities in STEM fields, and train them in state-of-the-art materials modeling techniques.
