Correlation of Computational Potential Energy and Magnetic Anisotropy with Negative Thermal Expansion in TrZr₂ Superconductors

  1. Sudhakar Geruganti
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Abstract

We present a systematic analysis combining computed interatomic potential energy curves and magnetic anisotropy (E*) with experimental negative thermal expansion (NTE) in CoZr₂ and FeZr₂. Our results show strong correlation: FeZr₂ exhibits deeper binding energy wells, stronger magnetic anisotropy, and more pronounced NTE. These insights pave the way for designing superconductors with tailored thermal-mechanical properties

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  1. Version published to 10.31224/4975