We are graduate students, postdoctoral fellows, and established scientists, located mostly on the second floor of the Keck Laboratory on the Caltech campus. Our lab equipment is often shared with other faculty in materials science, and with others on the Caltech campus. Conversely, we also make use of materials science facilities maintained by the Johnson Group on the third floor of Keck, and with the Haile Group in the Steele Building.
Most of our studies of materials are at the atomic level. We measure the positions of atoms, usually when they are located in crystal structures or between crystals. More importantly, we use inelastic scattering to measure how atoms vibrate, and how atoms transfer electrons when they bond to their neighbors. These measurements are performed by scattering x-rays, neutrons, electrons, and gamma-rays from the atomic electrons or nuclei, and finding the energy and momenta transferred during the individual scattering events. Much of this work requires a substantial computing effort, both to reduce the data to manageable sizes, and to use computational materials science to interpret it.
In the early 1990's, our group pioneered a new direction of research into the entropy of materials. At the time it was well-known that heat goes into the vibrations of atoms, and this heat is responsible for much of the entropy of a solid. What was not known, however, was if differences in crystal structure, chemical composition, or local arrangements of atoms would alter the vibrational spectrum enough to affect the entropy in a significant way. We found these differences in vibrational entropy to be generally important for the relative thermodynamic stabilities of different solid phases. After a few years of disbelief, it is now accepted the details of vibrational entropy make major contributions to the thermodynamic stabilities of materials. As an aside, the other important contribution, configurational entropy, originates from the randomness of placing different atoms on crystal sites. This was known since the time of Gibbs. Gibbs did not know about electrons and phonons, however, and we are actively sorting out how their excitations make contributions to the "dynamical" entropy of materials.
Energy-storage materials offer opportunities for doing both pure and applied science. Some of this work addresses important national needs for energy technology. For several years our emphasis was on understanding the thermodynamics and kinetics of how lithium is stored in materials used for electrodes of rechargeable batteries. We are continuing work in this field, but at a lower level as we move to materials for hydrogen storage, sometimes in collaboration with Dr. Channing Ahn at Caltech. Our new directions in hydrogen research are focused on the physical chemistry of how hydrogen molecules interact with surfaces, and how we can use these interactions to optimize materials for hydrogen storage. We are addressing the fundamental mechanisms of how hydrogen molecules are physisorbed on surfaces, which are less well understood than how hydrogen atoms are absorbed into a crystal structure of a metal hydride, for example.
We perform many experiments at national facilities that supply intense x-ray or neutron beams (see Laboratory and Links). This has led to collaborations with scientists who meet at national neutron sources, and we have some involvement in the operations of these facilities. Brent Fultz led an effort to build a state-of-the-art neutron scattering instrument, ARCS, at the world's most powerful neutron source, the SNS. An image from the ARCS webcam (looking along the planned neutron beam path) is shown above.
In the course of this work on ARCS, we identified new opportunities for scientific computing. Today we are leading a new national project to do novel neutron scattering science with the help of computing, DANSE. Graduate students have interacted with top scientists involved in the ARCS and DANSE programs; a helpful edge for doing innovative science now, and for finding research jobs later.