This award supports theoretical and computational research and education aimed at studying the chemical bonding of orthorhombic borides, typified by the AlMgB14 crystal. The AlMgB14 is a member of a recently discovered family of crystals that have the potential to be effective superhard materials. However, their relatively open structure and flexible chemical composition make the experimentally observed hardness surprising. At the atomic level, there is no comprehensive understanding of why this crystal family is so hard or how their physical properties can be controlled. The research supported by this award is focused on providing such comprehensive understanding.
The PI will investigate both the static and dynamical response of AlMgB14 crystals to elucidate the origin of their mechanical properties at a fundamental level. The substitution of impurity atoms to the lattice sites will be studied to understand the impact of chemical substitution on the mechanical properties. The structure and energy of the impurity atoms will be characterized. The results from PI's computations will be compared to experimental investigations performed by his collaborators at Ames Laboratory and at the University of Tennessee. The proposed research will not only help elucidate the atomistic mechanisms responsible for the desirable physical properties of these materials, but also allow for such properties to be tailored. This effort could potentially lead to the development of a new, designable class of superhard materials that will likely have significant engineering applications.
The successful completion of this project is expected to have a lasting positive impact on society because of the economic and environmental importance of creating new superhard materials. There is an imminent need for new hard and superhard materials that can be used to improve machine tool lifetime, grinding medium, and wear-resistant coatings. Improving manufacturing processes will simultaneously reduce the environmental impact of manufacturing and produce economic cost-savings. Even modest improvements in efficiency will result in substantial social benefits that will be felt globally. Superhard materials, which have the potential to reduce energy consumption and increase the lifetime of tools, are naturally an attractive technology.
The PI is committed to preparing the next generation of scientists and engineers by actively mentoring graduate, undergraduate, and high school students. To promote the field of Computational Science at a secondary school level, the PI will develop an annual Saturday workshop for high school students in the Omaha, NE metro area. By introducing the students to the rich, real-world complexities of the natural sciences and showing how computers are used to address them, the students will be exposed to the broader context of these disciplines. This will naturally increase the appeal of both computer science and the natural sciences.
NON-TECHNICAL SUMMARY
This award supports theoretical and computational research and education aimed at studying the chemical bonding in a recently discovered class of materials, typified by the AlMgB14 crystal. These materials have the potential to be effective superhard materials due to their high strength, chemical inertness and compositional flexibility. However, at the atomic level, there is no comprehensive understanding of why this crystal family is so hard or how their physical properties can be controlled. The research supported by this award is focused on providing such comprehensive understanding.
The PI will investigate both the static and dynamical properties of AlMgB14 crystals to elucidate the origin of their mechanical properties at a fundamental level. In several computational studies, various impurity atoms will be added to specific positions in the host crystal to understand whether such additions are energetically favorable, and if so, whether they could have desirable impact on the material's mechanical properties. The results from PI's computations will be compared to experimental investigations performed by his collaborators at Ames Laboratory and at the University of Tennessee. The research will not only help elucidate the atomistic mechanisms responsible for the observed physical properties of these materials, but also allow for such properties to be tailored. This effort could potentially lead to the development of a new, designable class of superhard materials that will likely have significant engineering applications.
The successful completion of this project is expected to have a lasting positive impact on society because of the economic and environmental importance of creating new superhard materials. There is an imminent need for new hard and superhard materials that can be used to improve machine tool lifetime, grinding medium, and wear-resistant coatings. Improving manufacturing processes will simultaneously reduce the environmental impact of manufacturing and produce economic cost-savings. Even modest improvements in efficiency will result in substantial social benefits that will be felt globally. Superhard materials, which have the potential to reduce energy consumption and increase the lifetime of tools, are naturally an attractive technology.
The PI is committed to preparing the next generation of scientists and engineers by actively mentoring graduate, undergraduate, and high school students. To promote the field of Computational Science at a secondary school level, the PI will develop an annual Saturday workshop for high school students in the Omaha, NE metro area. By introducing the students to the rich, real-world complexities of the natural sciences and showing how computers are used to address them, the students will be exposed to the broader context of these disciplines. This will naturally increase the appeal of both computer science and the natural sciences.
