Disorder is present in all real materials, but while in many cases idealized systems give a good description of a material’s properties, in some classes of materials high degrees of disorder can lead to qualitatively new physics. This project explores these exciting new properties, such as phase transitions in the magnetic and electronic states and mechanical properties that are controlled by disorder and temperature. The team seeks to provide first-principles calculations of disorder driven phenomena in solid-state systems.
In a previous INCITE allocation, Eisenbach’s team defined atomic-level stresses and showed, for the first time, that the dominant origin of solid solution strengthening that had been observed in these alloys is not principally due to the number of elements but results from the charge transfer between neighboring lattice sites in these alloys.
During 2020, the team will continue the research focused in these areas: ferroelectric materials, transition metal alloys, and disorder-driven functional materials. The team will expand the materials studied as well as concentrate on additional properties that will require additional statistics that will be enabled by access to Summit. In addition, the team will use the capabilities of full-potential locally self-consistent multiple scattering to accurately calculate the total energies and forces in large simulation cells that will allow the team to include the efects of local relaxations in multicomponent, solid-solution, concentrated high-entropy alloys.
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