By devising a novel framework, we present a comprehensive theoretical study of solubilities of alkali (Li, Na, K, Rb, Cs) and alkaline earth (Be, Ca, Sr, Ba) metals in the he boron-rich Mg-B system. The study is based on first-principle calculations of solutes formation energies in MgB$_2$, MgB$_4$, MgB$_7$ alloys and subsequent statistical-thermodynamical evaluation of solubilities. The advantage of the approach consists in considering all the known phase boundaries in the ternary phase diagram. Substitutional Na, Ca, and Li demonstrate the largest solubilities, and Na has the highest (0.5-1 % in MgB$_7$ at $T=650-1000$ K). All the considered interstitials have negligible solubilities. The solubility of Be in MgB$_7$ can not be determined because the corresponding low-solubility formation energy is negative indicating the existence of an unknown ternary ground state. We have performed a high-throughput search of ground states in binary Mg-B, Mg-$A$, and B-$A$ systems, and we construct the ternary phase diagrams of Mg-B-$A$ alloys based on the stable binary phases. Despite its high temperature observations, we find that Sr$_{9}$Mg$_{38}$ is not a low-temperature equilibrium structure. We also determine two new possible ground states CaB$_{4}$ and RbB$_{4}$, not yet observed experimentally.
Hierarchical high-throughput screening of alkaline-stable lithium-ion conductors combining machine learning and first-principles calculations
Materials Sciences Division, Lawrence Berkeley National Laboratory（劳伦斯伯克利国家实验室材料科学部）；Department of Materials Science and Engineering, University of California, Berkeley（加州大学伯克利分校材料科学与工程系）
Effect of the nature of alkali and alkaline-earth oxides on the structure and crystallization of an aluminoborosilicate glass developed to immobilize highly concentrated nuclear waste solutions
Assessing the performance of the recent non-empirical semilocal density functionals on describing the lattice constants, bulk moduli and cohesive energies of alkali, alkaline-earth, and transition metals
在最近开发的元GGA（元广义梯度近似）半局域交换相关泛函的框架内，研究了碱金属、碱土金属和过渡金属的体性质（晶格常数、体模量和结合能）。为了建立元GGA泛函的适用性，广泛性和准确性，我们还把PBE（Perdew-Burke-Ernzerhof）和PBESol（PBE reparametrized for solids）泛函的结果。本论文的有趣的特点是，它测量最近开发的TM（陶-莫）和TMTPSS（TM交换与陶-Perdew-Staroverov-Scuseria（TPSS）相关）和SCAN（强约束和适当赋范）泛函描述上述属性的准确性。本系统的调查表明，TM是准确的，而在描述的晶格常数的内聚能和体积模量的准确性是偏向PBE和TPSS泛函。
When supporting electrolyte matters - tuning capacitive response of graphene oxide via electrochemical reduction in alkali and alkaline earth metal chlorides
调节氧化石墨烯（GO）的电荷存储性质的能力对于能量转换应用是极其重要的。在这里，我们表明，GO的电化学还原对溶液中存在的阳离子高度敏感。GO在碱金属氯化物溶液中比在碱土金属氯化物中在更低的电势下被还原。在还原过程中，GO的电容从10倍增加到70倍。还原GO的最大电容在65和130 F g-1之间，这取决于电解质和导电添加剂的存在。我们建议，在还原过程中的阳离子与GO的氧官能团的不同的相互作用是负责所观察到的效果。
Increased hole mobility in anti-ThCr$_2$Si$_2$-type La$_2$O$_2$Bi co-sintered with alkaline earth metal oxides for oxygen intercalation and hole carrier doping
具有Bi正方形网的金属反ThCr $_2$ Si $_2$型$RE_2$ O $_2$ Bi（$RE$ =稀土）显示出超导性，而绝缘La $_2$ O $_2$ Bi通过氧嵌入扩展c轴长度而显示出高空穴迁移率。在这项研究中，碱土金属氧化物（CaO，SrO和BaO）与La $_2$ O $_2$ Bi共烧结。在La $_2$ O $_2$ Bi中，CaO和BaO充当氧嵌入剂，而不掺入Ca和Ba。另一方面，SrO不仅作为氧嵌入剂，而且通过在La $_2$ O $_2$ Bi中用La取代Sr而作为空穴掺杂剂。氧嵌入和空穴掺杂导致c轴长度的扩展，有助于改善导电性。此外，在La $_2$ O $_2$ Bi中，空穴迁移率提高到150 cm $^2$ V $^{-1}$ s $^{-1}$，这几乎是先前研究中迁移率的两倍。
Beyond Lithium-Ion Batteries: Are Effective Electrodes Possible for Alkaline and Other Alkali Elements? Exploring Ion Intercalation in Surface-Modified Few-Layer Graphene and Examining Layer Quantity and Stages
