Adaptive Genetic Algorithm for Structure Prediction and Application to Magnetic Materials

Synergistic computational and experimental discovery of novel magnetic materials

“…[15][16][17] Worldwide computational and experimental efforts exist to accelerate the development of new rare-earth-free magnetic compounds. 15,[18][19][20][21] The approach we describe for the discovery of new magnetic materials uniquely combines experiment, an adaptive genetic algorithm (AGA), and an electronic-structure method using densityfunctional theory (DFT) as schematically illustrated in the flowchart, Fig. 1.…”

“…This method does not require any assumptions on the Bravais lattice, atom basis, or unitcell dimensions. 18 Second, non-equilibrium fabrication methods, such as high-pressure sputtering (or cluster deposition) and rapid quenching from the melt (or melt spinning), can produce metastable phases. These phases require very high formation temperatures and may represent entirely new compounds, which do not exist in the equilibrium phase diagram.…”