Undergraduate Thesis Or Project
 

First principles study of finite temperature phase stability in (Cu,Ag,Au)In₂ and Al₂Cu alloys

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  • The common choice in computational approximations, from 0 K to room temperature, of solid materials is to assume the structure remains unchanged at low temperatures. Often such an approximation is a very reasonable assumption. However, this approximation is not absolute and can break down even for relatively simple materials such as the four metal alloys CuIn₂, AgIn₂, AuIn₂ and AlIn₂,. All the material's structures were explored at varying temperatures using the C1 and C16 structures. The contribution to the free energy from lattice vibrations in CuIn₂, AgIn₂ and AlIn₂ causes the structures to change from C1 to C16 at high enough finite temperatures, while AuIn₂,, despite very similar bonding structure, remained in its initial state all the way until melting temperatures. In addition the phonon density of state and phonon distributions of all tested materials was found computationally and lightly explored to confirm changes in structure.
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