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The structural properties, formation enthalpies, and mechanical properties of Fe–Al compounds (FeAl, Fe2Al, Fe3Al, FeAl2, FeAl3 and Fe2Al5) are studied by using embedded-atom method (EAM) which is acquired by Mobius lattice inversion. The potential is transferrable and therefore does well for studying different Fe–Al compounds. The calculated lattice parameters and cohesive energies of Fe–Al compounds...
The structural and elastic properties of ternary B2 RuAl-based alloys are studied using first-principles calculations. Single-crystal elastic constants, atomic volumes, transfer energies, and electronic densities for RuAl-TM are computed, considering all possible transition-metal solute species TM. Calculated elastic constants are used to compute values of some commonly considered elasticity parameters,...
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