NSF Nugget for FY06 Computational thermodynamics of the Mg-B-C ternary system Sept. 2006 FRG on Two Gap Superconductivity Wisconsin-Penn State- Arizona.

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NSF Nugget for FY06 Computational thermodynamics of the Mg-B-C ternary system Sept FRG on Two Gap Superconductivity Wisconsin-Penn State- Arizona State-Puerto Rico- Mayaguez collaboration DMR PI David Larbalestier, Eric Hellstrom and Paul Voyles (UW), Zi-Kui Liu (Penn State), Nate Newman and John Rowell (Arizona State), and Oswald Uwakweh (U. Puerto Rico Mayaguez)

Computational thermodynamics of Mg-B-C ternary system Work done in the group of Z.K. Liu, Penn State DMR Our project is trying to understand the phase stability of the Mg-B-C system so as to guide Hybrid Physical Chemical Vapor Deposition (HPCVD) processing of C-doped MgB 2 thin films. Using the CALculation of PHAse Diagrams (CALPHAD) approach, we can calculate the phase diagram of the Mg-B-C ternary system. To develop a thermodynamic database for use in CALPHAD, we need thermochemical and phase equilibria data. First-principles calculations can be use to obtain thermochemical properties such as enthalpy and entropy of formation and heat capacity. In such calculations, the electronic interaction of atoms is simulated at the quantum level without need for experimental input. We use the Vienna Ab-initio Simulation Package (VASP) to perform these calculations. B4C + Graphite B4C + B-Boron Liq The specific heat of the MgB 2 C 2 ternary compound in the Mg-B- C system calculated from first-principles Preliminary B-C binary phase diagram generated by “ThermoCalc TM ” from our thermodynamic database.

Liquid + Graphite + MgB 2 C 2 B 4 C + Graphite + MgB 2 C 2 B 4 C + MgB 2 + MgB 2 C 2 Liquid + MgB 2 + MgB 2 C 2 B 4 C + MgB 2 + MgB 4 B 4 C + MgB 4 + MgB 7 Beta Boron + B 4 C + MgB 7 Computational thermodynamics of Mg-B-C ternary system A preliminary isothermal section of the Mg-B-C ternary phase diagram at 1000K from combining the Mg-B, Mg-C and B-C binary phase diagrams Phases Research Lab: We have thirteen graduate students and three research fellows working on various projects such as magnesium alloys, aluminum alloys, boride, Ni-based superalloys and diffusion in intermetallics. The FRG is supporting two graduate students. Future work: When the thermodynamic modeling is complete, we will be able to predict carbon solubility in MgB 2, a crucial item fro understanding its high upper critical field (H c2 ). Other dopants will be studied to predict potential contributions to H c2 (T) to guide new experiment.