The broad goal of this project is to expand and strengthen the research and educational activities of the multidisciplinary W. M. Keck Computational Materials Theory Center (CMTC) at California State University Northridge (CSUN), a Hispanic-serving institution, by forming a formal and long-term collaborative relationship with the Princeton Center for Complex Materials (PCCM), the NSF-funded Materials Research Science and Engineering Center (MRSEC) at Princeton University, through the Partnership for Research and Education in Materials (PREM). The educational and research efforts will focus on: (1) fostering multidisciplinary and innovative research in computational materials science; (2) educating and training students in cutting-edge computational materials science; (3) stimulating and developing strong industry-university-national laboratory partnerships; and (4) increasing recruitment, retention, and degree attainment by members of groups underrepresented in materials research. The materials research emphasis will be on the development of physical models, numerical algorithms and robust simulation techniques for the study of: (1) mechanical properties of metallic systems; (2) charge and spin transport in two-dimensional interacting electron systems; and (3) spin transport in magnetic tunneling junctions. Some of these developments involve linking multiple length and time scales, as well as combining various building blocks that have been studied in the traditionally separated disciplines. These disciplinary boundaries need to be eliminated in order to seamlessly integrate complementary computational methodologies and thereby facilitate the investigation of problems too complex to be tackled by a single technique. We have assembled a multidisciplinary team consisting of a tightly knit group of scientists with coordinated and complementary skills. The project will have direct applications to future nanotechnology; the theoretical/computational efforts outlined in the proposal may guide the development of novel materials and devices for nano-applications. The CMTC with its PCCM partner will expand and strengthen its educational and outreach programs to nurture collaborations in materials research/education, and to enhance infrastructure for the broader community through the following: (1) organization of summer schools, tutorials and workshops designed to disseminate information on the latest developments in materials science, especially those involving innovative computational algorithms and tools; (2) summer Materials Science Camp for local high school teachers; (3) distinguished lecture series; and (4) industrial/national laboratories outreach. The establishment of an NSF-PREM will significantly advance the quality of research and education at CSUN to achieve national competitiveness and promote accessibility of frontier research/education experience in materials research to students from underrepresented groups. Integration of teaching and research will assist our students in making informed career choices and improve their participation in post-graduate education.
PROJECTS OUTCOMES REPORT NSF-PREM Award Number 0611562 - California State University Northridge The objective of the PREM program is to expand and strengthen the research and educational activities of the multidisciplinary W. M. Keck Computational Materials Theory Center (CMTC) at California State University Northridge (CSUN), a Hispanic-serving institution, by forming a formal and long-term collaborative relationship with the Princeton Center for Complex Materials (PCCM), an NSF-funded Materials Research Science and Engineering Center (MRSEC) at Princeton University. The goals of the PREM program are to: (1) foster multidisciplinary and innovative research in computational materials science; (2) educate and train students in cutting-edge computational materials science; (3) stimulate and develop strong university-industry-national laboratory partnerships; and (4) increase recruitment, retention, and degree attainment by minority students. The key research accomplishments in the three thrust areas are: Mechanical properties of metallic systems: We have developed a concurrent multiscale method that makes it possible to simulate multi-million atoms based on the density functional theory. We have examined the interplay between magnetism and dislocation core properties in NiAl alloys using QM/MM simulations. Finally, we have carried out detailed first-principles simulations of the Cu/Ta-N system and found that fcc-TaN is an excellent candidate for diffusion barrier material owing to its extremely high interfacial diffusion energy barrier. Charge and spin transport in two-dimensional interacting electron systems. We have developed a theoretical method for studying the thermoelectric and thermal conductivities of the graphene and multi-layer graphene electron systems in the presence of magnetic field and disorder scattering. We have established that thermal transport properties sensitively depend on the band structure near the Dirac point. Thermal transports of bilayer and single layer graphene systems have different characteristics, while for triple layers they depend on the stacking order of graphene layers. Our theory is in good agreement with existing experiments and has stimulated further experimental activities in this direction. Spin transport in magnetic tunneling junctions (MTJ): We developed a tight-binding and non-equilibrium Keldysh approach to predict the bias dependence of the spin transfer torque in single and double-barrier MTJ, and the effect of barrier asymmetry and interfacial disorder. We demonstrated the electric-field control of magnetism in diamond-shape graphene nanopatches with zigzag edges which are promising spin-memory candidates. We presented, as a proof-of-concept, a nanoscopic spin-polarized field-effect transistor with the channel and metallic contacts carved from a single graphene sheet, and demonstrated the selective tuning of conductance through electric-field control of magnetism. Broader Impacts: The research projects have direct applications to novel material applications and nanotechnology. The theoretical/computational efforts often guided the development of novel materials and devices for aerospace engineering, spintronics and nano-applications. The PREM award has allowed to: (1) elevate and advance our research and education scopes to achieve national competitiveness; (2) publish in high-impact journals; (3) expand our research in new areas and develop novel techniques for multiscale modeling to study more complex physical phenomena; (4) access and harness the intellectual power and the existing unique approaches/codes that will be needed for the grand challenge simulations and predictions, through synergistic collaborations with team members and scientists from the two institutions; (5) promote accessibility of frontier research/education experience in multidisciplinary computational science to students from underrepresented groups; (6) expand and strengthen the existing curriculum in materials science in the Physics Department via the development of a sequence of new courses; and (7) form of a partnership with local high schools to recruit and involve high-school students and teachers in research. In order to sustain, expand and strengthen the research and educational activities established by the NSF PREM program, the long-range objectives are to: (1) hire faculty in materials science; (2) establish an interdisciplinary University Center of Research Excellence in Science and Technology, and (3) establish a joint doctoral program in materials science.
