Structure and phase prediction of metal carbide materials using evolutionary algorithms

Project: Research project

Project Details

Description

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.
StatusFinished
Effective start/end date9/1/138/31/14

Funding

  • OTHER: Foreign University: $59,882.00

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