most citedComputational design of novel MAX phase alloys for potential hydrogen storage media combining first principles and cluster expansion methods

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cond-mat.mtrl-sci2022★ 14 cited

Computational design of novel MAX phase alloys for potential hydrogen storage media combining first principles and cluster expansion methods

Pritam Das, Krishnamohan Thekkepat, Young-Su Lee +2

Finding a suitable material for hydrogen storage at ambient atmospheric conditions is challenging for material scientists and chemists. In this work, using a first principles based…