高熵材料的缺陷与演化

Atomic configurations used to calculate formation and migration energies of an interstitial;dumbbell in doped CoCrFeNi. The purple balls represent impurities. The initial and final states in (a) and (c) are both [100] dumbbells, while the configuration in (b) is the saddle structure. (For interpretation of the references to colour in this figure legend, the reader is referred to the web version of this article.)

通过机器学习方法预测高熵材料的力学性能

Machine learning framework

高性能能源转化材料

a Crystal orbital Hamilton populations (COHP) of the Ni-O bond in NiFe and MoNiFe (oxy)hydroxide. b The integrated -COHP up to Fermi level comparison of Ni-O and Fe-O in NiFe and MoNiFe (oxy)hydroxide. TM refers to transition metal. c Projected density of states of NiFe and MoNiFe (oxy)hydroxide. The anti-bonding states below the Fermi level were highlighted by dash circles. d Schematic band diagrams of NiFe and MoNiFe (oxy)hydroxide. The d-orbitals split into electron-filled lower Hubbard band (LHB) and empty upper Hubbard band (UHB) with an energy difference of U. e The oxygen vacancy formation energy (Ef_vac) of NiFe and MoNiFe (oxy)hydroxide.

机器学习势函数开发

高性能能源转化材料的开发

高性能储氢材料的开发

多相催化

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