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Longxian Li, Min Zhu, Huang Huang, Tianxi Liang, Huan Su and Baiyu Xue
In order to understand the mechanism of hydrogen interaction on the surface of a plutonium?gallium system, the adsorption and dissociation behaviors of hydrogen molecules on the surface of a plutonium?gallium system were studied using the first-principle...
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Yao Wei, Francesco Macheda, Zelong Zhao, Terence Tse, Evgeny Plekhanov, Nicola Bonini and Cedric Weber
Hydrogen-rich superhydrides are promising high-????
T
c
superconductors, with superconductivity experimentally observed near room temperature, as shown in recently discovered lanthanide superhydrides at very high pressures, e.g., LaH10
10
at 170 GPa an...
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Per Söderlind, Lin H. Yang, Alexander Landa and Amanda Wu
Elasticity, lattice dynamics, and thermal expansion for uranium and U?6Nb alloy (elastic moduli) are calculated from density functional theory that is extended to include orbital polarization (DFT+OP). Introducing 12.5 at.% of niobium, substitutionally, ...
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Hsien-Wang Ou
This paper considers the general ocean circulation (GOC) within the thermodynamical closure of our climate theory, which aims to deduce the generic climate state from first principles. The preceding papers of this theory have reduced planetary fluids to ...
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Per Söderlind, Alexander Landa, Aurélien Perron, Emily E. Moore and Christine Wu
Thermodynamics of plutonium monocarbide is studied from first-principles theory that includes relativistic electronic structure and anharmonic lattice vibrations. Density-functional theory (DFT) is expanded to include orbital-orbital coupling in addition...
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Mi-An Xue, Xiaoli Yuan, Cheng Zhong and Peng Wan
Co2Zr and Co2Ti are both cubic crystals with a Cu2Mg-type structure. The elastic, thermodynamic and electronic properties of the intermetallic compounds Co2Zr and Co2Ti are investigated by using ab initio plane-wave pseudopotential density functional the...
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Shiyuan Zhu and Shouxiao Ma
A transition metal (TM) doped InN monolayer has demonstrated with superior behavior for gas adsorption and sensing. For this paper, we studied the adsorption behavior of a Pd-doped InN (Pd-InN) monolayer upon CO and NO using the first-principles theory. ...
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Robert J. Mills, Matthew E. Harris
As organizations continue to implement new technology solutions, the need for both technology training and examining technology acceptance of new implementations are necessary to determine the success or failure of a project. Unfortunately, instructional...
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Jared A. Cook, Ralph C. Smith, Jason M. Hite, Razvan Stefanescu and John Mattingly
Surrogate models are increasingly required for applications in which first-principles simulation models are prohibitively expensive to employ for uncertainty analysis, design, or control. They can also be used to approximate models whose discontinuous de...
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Haishen Huang, Kun Yang, Wan Zhao, Tingyan Zhou, Xiude Yang and Bo Wu
In this paper, the structure and the electronic and magnetic properties of VFeScZ (Z = Sb, As, P) series alloys are systematically studied based on the Perdew?Burke?Ernzerhof (PBE) generalized gradient approximation (GGA) calculation within the first-pri...
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