The properties of hydrogen-helium mixtures at Mbar pressures and intermediate temperatures (4000 to 10000 K) are calculated with first-principles molecular dynamics simulations. We determine the equation of state as a function of density, temperature, and composition and, using thermodynamic integration, we estimate the Gibbs free energy of mixing, thereby determining the temperature, at a given pressure, when helium becomes insoluble in dense metallic hydrogen. These results are directly relevant to models of the interior structure and evolution of Jovian planets. We find that the temperatures for the demixing of helium and hydrogen are sufficiently high to cross the planetary adiabat of Saturn at pressures around 5 Mbar; helium is partially miscible throughout a significant portion of the interior of Saturn, and to a lesser extent in Jupiter.
Properties of Dense Fluid Hydrogen and Helium in Giant Gas Planets
利用密度泛函理论动力学模拟研究了气态巨行星内部氢氦混合物在热力学条件下的平衡性质。特别强调的是放在分子到原子的过渡，在流体相的氢在氦的存在。氦对氢分子的稳定性有很大的影响。由于氦原子周围的电子电荷的局部化增加，分子键被加强并且其长度缩短，这导致在相同的热力学条件下与纯氢相比更稳定的氢分子。混合物的{ \it ab initio}处理使我们能够研究液体的结构，并讨论氢-氢，氦-氦，氢-氦的关联对关联函数的基础上。
Ab initio study of helium and hydrogen interactions in $α$-Fe
密度泛函理论（DFT）计算表明，铁中的氢和氦之间存在弱相互作用，与以前的报道相反，氢在氦中的强捕获。He和H占据低电子密度区域（如空位）的强烈偏好解释了这种差异，空位-He和空位-H结合力隐藏了He和H之间的排斥相互作用。此外，基于DFT计算的V $_n$ He $_m$ H $_p$团簇能量的速率理论模拟预测，正如在一些实验中观察到的那样，可以预期在辐照下铁中H和He之间的协同效应。
Mechanism of Oxygen Reduction via Chemical Affinity in NiO/SiO2 Interfaces Irradiated with keV Energy Hydrogen and Helium Ions for Heterostructure Fabrication
Graph neural network prediction of temperature-dependent hydrogen diffusion and thermal conductivity tensors of tungsten containing helium bubbles and grain boundaries
Graduate School of Science and Engineering, Yamagata University（山形大学理工学研究科）；National Institute for Fusion Science（国立研究開発法人核融合科学研究所）
Equation of state and Raman-active $E_{2g}$ lattice phonon in phases I, II, and III of solid hydrogen and deuterium
我们提出的$P-V$状态方程的晶格动力学计算的结果和拉曼活性$E_{2g}$晶格声子的压力依赖性$p-$ H $_2$和$o-$ D $_2$在一个宽的压力范围高达$\sim$ 2兆巴使用我们最近开发的半经验多体势，和密度泛函理论。与现有的实验和理论结果的比较表明，所采用的多体势是一个可靠的基础，高精度计算的第一，第二和第三阶段的固体氢。
Quantum Monte Carlo study of three-dimensional Coulomb complexes: trions and biexcitons; hydrogen molecules and ions; helium hydride cations; and positronic and muonic complexes
Hydrogen-helium immiscibility boundary in gas-giant planetary interiors from machine-learning molecular dynamics
UC Berkeley（加州大学伯克利分校）；Lawrence Livermore National Laboratory（劳伦斯利弗莫尔国家实验室）；The Institute of Science and Technology Austria（奥地利科学技术研究所）；Lawrence Berkeley National Laboratory（劳伦斯伯克利国家实验室）；Bakar Institute of Digital Materials for the Planet, UC Berkeley（加州大学伯克利分校巴卡尔地球数字材料研究所）
