采样传统超导化合物的材料空间
Tiago F T Cerqueira1, Antonio Sanna2, Miguel A L Marques3
1CFisUC, Department of Physics, University of Coimbra, Rua Larga, Coimbra, 3004-516, Portugal.
Advanced materials (Deerfield Beach, Fla.)
|November 20, 2023
概括
机器学习加速了新超导材料的发现. 这项研究确定了541种具有高超导过渡温度的化合物,包括LiMoN2可能超过38K.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算化学计算化学
背景情况:
- 传统的超导体对于许多技术至关重要.
- 发现具有更高过渡温度的新超导体是一个关键的科学挑战.
- 高通量计算方法可以加速材料的发现.
研究的目的:
- 开发和应用机器学习模型来预测超导特性.
- 选一个大型的金属化合物数据库,寻找潜在的高温超导体.
- 识别具有实际应用的新型超导材料.
主要方法:
- 创建了一个数据集,包含了7000个电子 - 声子计算.
- 在结构性,组成性和电子性质上训练了一种机器学习模型.
- 选了大约20万种金属化合物,以预测过渡温度 (Tc).
- 使用密度函数扰动理论验证了有前途的候选人.
主要成果:
- 确定了541种Tc>10K的化合物.
- 发现了几个有前途的化物,化物和金属间化合物.
- 预测 LiMoN2 在其三角形阶段具有 Tc > 38 K.
- 这一阶段的LiMoN2以前已经合成过.
结论:
- 机器学习显著加速了对新型超导材料的搜索.
- 该研究确定了许多有前途的候选人,用于未来的研究和应用.
- MoN2 是一种特别有前途的材料,用于高温超导.
相关概念视频
Types Of Superconductors
997
A superconductor is a substance that offers zero resistance to the electric current when it drops below a critical temperature. Zero resistance is not the only interesting phenomenon as materials reach their transition temperatures. A second effect is the exclusion of magnetic fields. This is known as the Meissner effect. A light, permanent magnet placed over a superconducting sample will levitate in a stable position above the superconductor. High-speed trains that levitate on strong...
997
Superconductor
1.1K
A substance that reaches superconductivity, a state in which magnetic fields cannot penetrate, and there is no electrical resistance, is referred to as a superconductor. In 1911, Heike Kamerlingh Onnes of Leiden University, a Dutch physicist, observed a relation between the temperature and the resistance of the element mercury. The mercury sample was then cooled in liquid helium to study the linear dependence of resistance on temperature. It was observed that, as the temperature decreased, the...
1.1K
Metallic Solids
18.4K
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
18.4K
Chemical Shift: Internal References and Solvent Effects
652
In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
652


