CHED 1166 |
| Nickel reacts with aluminum forming Ni-Al compound. This exothermic reaction liberates a large quantity of heat, and the temperature of the reacting mixture reaches 2000 oC . We have studied the enthalpy of this reaction, using density functional theory and the Abinit package. The optimized lattice constant of Ni-Al alloy is within 3 – 4 % of the experimental value of 2.874 Å. The nickel-aluminum distance in Ni-Al is the same as the Ni-Ni distance in nickel, which is 2.489 Å. The density of electron states of Ni-Al alloy indicates that nickel d band is filled during the formation of Ni-Al alloy, which results in a large thermal effect observed experimentally. |
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Undergraduate Research Poster Session: Inorganic Chemistry
2:00 PM-4:00 PM, Monday, April 7, 2008 Morial Convention Center -- Hall A, Poster
Division of Chemical Education |