Liqin Ke

On-the-fly machine-learning for high-throughput experiments: search for rare-earth-free permanent magnets

Advanced materials characterization techniques with ever-growing data acquisition speed and storage capabilities represent a challenge in modern materials science, and new procedures to quickly assess and analyze the data are needed. Machine learning approaches are effective in reducing the complexity of data and rapidly homing in on the underlying trend in multi-dimensional data. Here, we show that by employing an algorithm called the mean shift theory to a large amount of diffraction data in high-throughput experimentation, one can streamline the process of delineating the structural evolution across compositional variations mapped on combinatorial libraries with minimal computational cost. Data collected at a synchrotron beamline are analyzed on the fly, and by integrating experimental data with the inorganic crystal structure database (ICSD), we can substantially enhance the accuracy in classifying the structural phases across ternary phase spaces. We have used this approach to identify a novel magnetic phase with enhanced magnetic anisotropy which is a candidate for rare-earth free permanent magnet.

Effects of alloying and strain on the magnetic properties of Fe 16 N 2

The electronic structure and magnetic properties of pure and doped {Fe

Ballistic conductance calculation of atomic-scale nanowires of Au and Co

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Constituents of magnetic anisotropy and a screening of spin-orbit coupling in solids

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Band-filling effect on magnetic anisotropy using a Green's function method

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Alternating magnetic anisotropy of Li2(Li1–xTx)N (T = Mn, Fe, Co, and Ni)

} systems have been studied in the local-density (LDA) and quasiparticle self-consistent {\emph{GW}} approximations. The {\emph{GW}} magnetic moment of pure {Fe

Metastable cobalt nitride structures with high magnetic anisotropy for rare-earth free magnets.

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Origin of the spin reorientation transitions in (Fe1–xCox)2B alloys

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Simulation of alnico coercivity

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Low-energy coherent Stoner-like excitations in CaFe2As2

} is somewhat larger compared to LDA but not anomalously large. The effects of doping on magnetic moment and exchange coupling were analyzed using the coherent potential approximation. The theoretical Curie temperature in pure {Fe