Lattice distortion tuning resistivity invar effect in high entropy alloys

• DOI: 10.48550/arxiv.2502.14542
• Publication Date: 2025-01-01
• Authors: Chen, Hao; Xu, Yuanji; Liu, Lihua; Chen, Yue; Wróbel, Jan; Cong, Daoyong; Tian, Fuyang; Wang, Yang
• Keywords: Condensed Matter - Materials Science; Materials Science (cond-mat.mtrl-sci); FOS: Physical sciences; Computational Physics (physics.comp-ph); Physics - Computational Physics

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.