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基于晶格结合-畸变竞争机制的多构型关联超导定量设计研究Quantitative Design of Multi-Configuration Correlated Superconductors Based on Lattice Binding-Distortion Competition Mechanism

Authors: Sun, Hechun;

基于晶格结合-畸变竞争机制的多构型关联超导定量设计研究Quantitative Design of Multi-Configuration Correlated Superconductors Based on Lattice Binding-Distortion Competition Mechanism

Abstract

针对笼目、铁基三角、蜂窝碳基关联超导体系存在超导与密度波竞争规律不明、传统实验研发依赖海量随机试错、缺少适配多晶格的量化设计方法等问题,依托电子-晶格耦合基础物理规律,以晶格结合能E_\mathrm{b}与晶格畸变能E_\mathrm{dis}的二元竞争关系构建平衡系数K=E_\mathrm{b}/E_\mathrm{dis},建立包含元素掺杂、外加静水压、环境温度、氧氮间隙杂质、晶粒尺寸五项变量的唯象工程计算模型。依托已发表实测实验数据逐项标定模型各项系数,按照晶体能带结构差异对笼目、三角、蜂窝三类晶格分别划定专属超导稳定区间;结合晶体固溶热力学上限修正全部掺杂组分配比,筛选具备固相合成可行性的候选试样。模型计算结果表明,Cs基多元复合掺杂最优配方常压理论超导转变温度T_\mathrm{c}=5.99\ \mathrm{K},58 GPa高压环境下T_\mathrm{c}=6.04\ \mathrm{K};相较于传统两千余组随机筛选实验,本模型仅需10组定向试样即可完成体系关键物性验证,大幅缩减实验耗材与研发周期。该模型立足于晶格能量竞争的客观物理规律,在固体物理、晶体化学框架内完成参数约束与配方优化,可为关联超导新材料掺杂改性与制备工艺优化提供量化参考依据。 Abstract Aiming at the unclear competition law between superconductivity and density wave, massive random trial-and-error in traditional experimental research and the lack of quantitative design methods suitable for multiple lattices in kagome, iron-based triangular and honeycomb carbon-based correlated superconducting systems, a phenomenological engineering calculation model is established based on the basic physical law of electron-lattice coupling. The equilibrium coefficient K=E_\mathrm{b}/E_\mathrm{dis} is constructed from the binary competition between lattice binding energy E_\mathrm{b} and lattice distortion energy E_\mathrm{dis}, covering five variable factors including elemental doping, hydrostatic pressure, ambient temperature, interstitial O/N impurities and grain size. All coefficients of the model are calibrated by published experimental data, and exclusive stable superconducting ranges are defined for kagome, triangular and honeycomb lattices according to their respective band structures. All doping ratios are revised within the solid-solution thermodynamic limit of crystals to screen synthetically feasible samples. Calculation shows the optimized Cs-based composite doped sample achieves T_\mathrm{c}=5.99\ \mathrm{K} under ambient pressure and T_\mathrm{c}=6.04\ \mathrm{K} at 58 GPa. Instead of more than 2000 blind experiments in conventional research, only 10 targeted samples are required for key physical property verification, which significantly reduces experimental cost and research period. Derived from the objective competition of lattice energy and restricted by solid-state physics and crystal chemistry principles, this model provides quantitative reference for doping modification and preparation optimization of new correlated superconductors.

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