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Xinxin Yan, Wei Cao and Haohuan Li
Motivated by the excellent functional thin film devices made from two-dimensional materials, we investigated the thermal transport properties of Na2X (X = O and S) monolayers using first-principle calculations. The thermal conductivity at room temperatur...
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Kaili Yuan, Xuehua Liu and Lei Bi
To improve the performance and overcome the processing difficulties of La0.99Ca0.01NbO4 proton-conducting ceramic oxide, external and internal strategies were used, respectively, to modify La0.99Ca0.01NbO4 with NiO. The external strategy refers to the us...
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Haibo Liu, Cunlin Xin, Lei Liu and Chunqiang Zhuang
The structural stability of high-entropy alloys (HEAs) is closely related to their mechanical properties. The precise control of the component content is a key step toward understanding their structural stability and further determining their mechanical ...
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Torsten E. M. Staab, Paola Folegati, Iris Wolfertz and Martti J. Puska
We present first principle calculations on formation and binding energies for Cu and Zn as solute atoms forming small clusters up to nine atoms in Al-Cu and Al-Zn alloys. We employ a density-functional approach implemented using projector-augmented waves...
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Donald L. Anton, Christine J. Price and Joshua Gray
The destabilized complex hydride system composed of LiNH2:MgH2 (1:1 molar ratio) is one of the leading candidates of hydrogen storage with a reversible hydrogen storage capacity of 8.1 wt%. A low sorption enthalpy of ~32 kJ/mole H
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