Structure and phase prediction of metal carbide materials using evolutionary algorithms

Structure and phase prediction of metal carbide materials using evolutionary algorithms Structure and phase prediction of metal carbide materials using evolutionary algorithms Scope: The project is concerned with the carbide systems Li-C, Ca-C, and Mg-C. Experimentally the phases Li2C2, CaC2, MgC2, and Mg2C3 are known. They are wide band gap semiconductors with crystal structures based on C2 2- and C3 4- moieties. There is evidence that these carbide systems can develop into semimetals and metals consisting of polymeric carbon anions (chains, layers, strands) at moderate pressures. The project aims at mapping pressure-temperature conditions for the formation of polymeric carbides by computational first-principles methods. Efficient structure/phase prediction methods, based on ab initio random structure search methodology and particle swarm and evolutionary algorithms will be employed. As a final step ab inito molecular dynamics will be performed.