Lattice distortion tuning resistivity invar effect in high entropy alloys

Abstract

Materials with an ultra-low temperature coefficient of resistivity are desired for the temperature and flow sensors in high-precision electronic measuring systems. In this work, the Kubo-Greenwood formula, implemented in ab initio molecular dynamics simulations, is employed to predict the finite-temperature resistivity of multi-component alloys with severe lattice distortion. We observe a tiny change in resistivity over a wide temperature range in high-entropy alloys. The electronic resistivity invar effect in B2 Ni${}_{25}$Co${}_{25}$(HfTiZr)${}_{50}$ Elinvar alloys results from a balance between intrinsic and residual resistivity. This effect is associated with atomic displacements from ideal lattice sites, which are caused by lattice thermal vibrations and chemical disorder-induced lattice distortions. It is further evidenced by a decrease in lattice distortion with temperature and changes in the electronic density of states.

References in corpus (5)

• Kubo-Greenwood Electrical Conductivity Formulation and Implementation for Projector Augmented Wave Datasets
• Electrical and thermal transport properties of medium-entropy SiyGeySnx alloys
• An investigation of high entropy alloy conductivity using first-principles calculations
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• Development of a new quantum trajectory molecular dynamics framework