Combined computational and experimental investigation of the La-Cu-S-O quaternary system
Hua He, Chuck-Hou Yee, Daniel E. McNally, Jack W. Simonson, Shelby Zellman, Mason Klemm, Plamen Kamenov, Gayle Geschwind, Ashley Zebro, Sanjit Ghose, Jianming B… 展开作者
Hua He, Chuck-Hou Yee, Daniel E. McNally, Jack W. Simonson, Shelby Zellman, Mason Klemm, Plamen Kamenov, Gayle Geschwind, Ashley Zebro, Sanjit Ghose, Jianming Bai, Eric Dooryhee, Gabriel Kotliar, Meigan C. Aronson
The lack of a mechanistic framework for chemical reactions forming inorganic extended solids presents a challenge to accelerated materials discovery. We demonstrate here a combined computational and experimental methodology to tackle this problem, in which in situ X-ray diffraction measurements monitor solid state reactions and deduce reaction pathways, while theoretical computations rationalize reaction energetics. The method has been applied to the La-Cu-S-O quaternary system, following an earlier prediction that enhanced superconductivity could be found in these of new lanthanum copper(II) oxysulfide compounds. In situ diffraction measurements show that reactants containing Cu(II) and S(2-) ions undergo redox reactions, leaving their ions in oxidation states that are incompatible with forming the desired new compounds. Computations of the reaction energies confirm that the observed synthetic pathways are indeed favored over those that would hypothetically form the suggested compounds. The consistency between computation and experiment in the La-Cu-S-O system suggests a new role for predictive theory: to identify and to explicate new synthetic routes for forming predicted compounds.
Influence of mixing the low-valent transition metal atoms (Y,Y$^*$=Cr,Mn,Fe) on the properties of the quaternary Co$_2$[Y$_{1-x}$Y$^*_x$]Z (Z=Al,Ga,Si,Ge,Sn) Heusler compounds
我们补充了我们对Co-$_2$-MnZ化合物的掺杂和无序的研究[I. Galanakis \textit{et al.}，Appl. Phys. Lett. \textbf{89}，042502（2006）和K.Özdogan \textit{et al.}，Phys. Rev. B \textbf{74}，（2006）]，以还涵盖四元钴$_2$ [Y $_{1-x}$ Y $^*_x$ ]Z化合物，其中低价过渡金属Y、Y $^*$为Cr、Mn或Fe，且sp原子Z为Al、Ga、Si、Ge、Sn中的一种。这项研究给出了这些化合物的磁性和电子性质的全局概述，因为我们改变了Y和Z元素。我们的研究结果表明，对于实际应用中，最合适的化合物是那些属于家庭的Co $_2$ [Mn $_{1-x}$ Cr $_x$ ]Z与$x>0.5$的$sp$原子的性质无关，因为它们结合了高值的大多数DOS在费米能级由于Cr的存在下，和半金属性与大的带隙。另一方面，Fe的存在大大降低了费米能级处的多数态密度，并且当与属于Si柱的元素结合时，它甚至可以破坏半金属性。
Comment on "Combined experimental and computational study of the recrystallization process induced by electronic interactions of swift heavy ions with silicon carbide crystals"
Connecting Defects and Amorphization in UiO-66 and MIL-140 Metal-organic Frameworks: A Combined Experimental and Computational Study
通过固态13 C NMR和对分布函数（PDF）研究，研究了金属有机框架（MOFs）UiO-66、MIL-140 B和MIL-140 C在球磨时的结构崩溃的机制和产物，发现在每种情况下通过一部分金属-配体键合的断裂进行非晶化。无定形产物含有使人联想到结晶相的无机-有机键合图案。虽然UiO-66的无机Zr 6 O 4（OH）4簇在结构崩溃时保持完整，但MIL-140框架的ZrO骨架经历了实质性的扭曲。用密度泛函理论计算了MIL-140 B的缺陷模型，并通过计算和实验的~（13）C NMR谱的比较表明，材料中的非晶化和缺陷是有联系的。
The solid-state Li-ion conductor Li$_7$TaO$_6$: A combined computational and experimental study
采用第一性原理和经典分子动力学模拟方法研究了含氧六金属酸盐Li $_7$ TaO $_6$，得到了室温（300 K）下$\sim$的低扩散激活势垒0.29 eV和$5.7 \times 10^{-4}$ S cm $^{-1}$的高离子电导率.我们从计算和实验中找到了宽电化学稳定窗口的证据，表明其作为下一代固态锂离子电池中的固态电解质的可行用途。为了评估其在电化学储能系统中的适用性，我们对多晶颗粒进行了电化学阻抗谱测量，发现大量的离子电导率，如果低于模拟预测的值。我们进一步阐明合成条件和所观察到的离子电导率之间的关系，使用X射线衍射，电感耦合等离子体发射光谱，和X射线光电子能谱学，并研究Zr和Mo掺杂的影响。
Refining hydrogen positions in α-FeOOH through combined neutron diffraction and computational techniques
Kyoto University（京都大学）；Japan Science and Technology Agency（日本科学技术振兴机构）；Japan Fine Ceramics Center（日本精细陶瓷中心）；Tokyo Metropolitan University（东京都立大学）；Institute of Science Tokyo（东京科学研究所）
Interaction of Polymer of Intrinsic Microporosity PIM-1 with explosive analytes at the molecular level: Combined experiment and computational modelling
Scaling Kinetic Monte-Carlo Simulations of Grain Growth with Combined Convolutional and Graph Neural Networks
Department of Electrical and Computer Engineering, University of Florida, Gainesville, FL, USA（电气与计算机工程系，佛罗里达大学，盖恩斯维尔，佛罗里达州，美国）；Northwestern University（西北大学）；Lawrence Livermore National Laboratory, Livermore, CA, United States（劳伦斯利弗莫尔国家实验室，利弗莫尔，加利福尼亚州，美国）
