最后,根据第一性原理模拟计算出了了不同相的吉布斯自由能随温度和成分变化的多项式表达式,从而可以用于铝锂合金中尺度析出的模拟。 [1] B W S A , Envelope S L B C P , Envelope J L A B P .First principles prediction of the Al-Li phase diagram including configurational and vibrational entropic c...
4.最后,得到了不同相的吉布斯自由能随温度和成分变化的多项式表达式,可用于铝锂合金中尺度析出模拟。 [1] Liu, S., Esteban-Manzanares, G. & LLorca, J. First Principles Prediction of the Al-Li Phase Diagram.Metall Mater Trans A52, 4675–4690 (2021). 科学指南针为超过3000家高校和企业提供一站式...
The phase diagram of the Al-Li system was determined by means of first principles calculations in combination with the cluster expansion formalism and statistical mechanics. The ground state phases were determined from first principles calculations of fcc and bcc configurations in the whole compositional...
Recently, Thackeray et al. [23] found that monoclinic Li2MnO3 can improve electrochemical performance of a spinel manganese phase when it is structurally integrated into Li4/3Mn5/3O4 spinel forming xLi2MnO3·(1 − x)Li4/3Mn5/3O4 composites. The structural integration takes place at an...
提高含锂的铝合金的塑韧性配合,是材料研究的目标合金化是改善含锂铝合金性能的一种重要手段.人们已经对A1一Cu-Li,A1一Mg-Li和Al—Li—cu-Mg系合金做了大量研究【..6O00系合金是一种中强铝合金,Li加入后Al-Mg_si合金会改变沉淀过程和沉淀相.有人研究了这种沉淀过程的变化Is,6]本文通过相图计算,分析了AlLI...
Catti et al., " Extensive Lithium Disorder in Li1.5Fe0.5Ti1.5(PO4) Nasicon by Neutron Diffraction, and the Li1+xFexTi2-x(PO4)3 Phase Diagram, "... M Catti,A Comotti,SD Blas,... - Journal of Materials Chemistry: An Interdisciplinary Journal dealing with Synthesis, Structures, Properti...
surface tension18. To lower the surface tension and improve the Li wettability, a viable strategy is weakening the interior atomic interaction by doping heteroatoms to form the Li-M alloy phases (M: Ag, Sn, Mg, Al, In, etc.)28,29. These as-formed Li-M alloy phases possess a high ...
Finally, material properties (such as phase diagram, structure and ion diffusion mechanism) can be obtained from the simulation output. For example, Van der Ven et al. used the above mentioned method to study lithium ion hopping mechanism and diffusion barrier in LixCoO2 system.107 First they...
potentials.dComputational Gibbs-free formation energies of Li2S2and Li2S per atom in vacuum (red line) and on the LiI(100) surface (blue line).eSimplified activation diagram illustrating the energy landscape of Li2S2(red line) and Li2S (blue line) oxidation in the adsorbed phase on the ...
al.linked the BV mismatch,|\Delta V_i|, to the energy scale, in order to compute activation energies, by developing a BV-based force field method using a general Morse-type interaction potential45. The isosurfaces of fixed|\Delta V_i|then represent regions that atomican reach with a ...