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pro vyhledávání: '"Liu, Zi‐Kui"'
The magnetic ground state of iron selenide (FeSe) has been a topic of debate, with experimental evidence suggesting stripe spin fluctuations as predominant at low temperatures, while density functional theory (DFT) calculations using the Generalized
Externí odkaz:
http://arxiv.org/abs/2411.12261
Autor:
Goncharov, Vitaliy G., Smith, William, Li, Jiahong, Eakin, Jeffrey A., Reinhart, Erik D., Boncella, James, Gibson, Luke D., Bryantsev, Vyacheslav S., Gong, Rushi, Shang, Shun-Li, Liu, Zi-Kui, Xu, Hongwu, Clark, Aurora, Guo, Xiaofeng
Calorimetric determination of enthalpies of mixing ($\Delta$H$_{\rm mix}$) of multicomponent molten salts often employs empirical models that lack parameters with clear physical interpretation (e.g., coordination numbers, molar volumes, and pair pote
Externí odkaz:
http://arxiv.org/abs/2408.16943
Autor:
Liu, Zi-Kui
The common wisdom that volume decreases with pressure and increases with temperature is analyzed in terms of Hillert nonequilibrium thermodynamics in the present work. It is shown that the derivative of volume to pressure in a stable system is always
Externí odkaz:
http://arxiv.org/abs/2408.15963
Autor:
Lim, Rachel E., Shang, Shun-Li, Chuang, Chihpin, Phan, Thien Q., Liu, Zi-Kui, Pagan, Darren C.
X-ray diffraction is ideal for probing sub-surface state during complex or rapid thermomechanical loading of crystalline materials. However, challenges arise as the size of diffraction volumes increases due to spatial broadening and inability to deco
Externí odkaz:
http://arxiv.org/abs/2408.09447
In joining Fe-alloys and Cu-containing alloys to access the high strength of steels and corrosion resistance of Cu-alloy, cracking is widely observed due to the significant Cu microsegregation during the solidification process, resulting in an interd
Externí odkaz:
http://arxiv.org/abs/2407.16050
Chloride molten salts are increasingly recognized for their applications in pyroprocessing techniques for the separation of lanthanides. Understanding the thermodynamic properties of these molten salts is essential to optimize the separation process.
Externí odkaz:
http://arxiv.org/abs/2406.15223
An innovative method is developed for accurate determination of thermodynamic properties as a function of temperature by revisiting the density functional theory (DFT) based quasiharmonic approach (QHA). The present methodology individually evaluates
Externí odkaz:
http://arxiv.org/abs/2405.09445
In the present work, the ideal shear strength (Tis) of dilute Ni34XZ ternary alloys (X or Z = Al, Co, Cr, Fe, Mn, Mo, Nb, Si, Ti) are predicted by first-principles calculations based on density functional theory (DFT) in terms of pure alias shear def
Externí odkaz:
http://arxiv.org/abs/2404.19098
Structure-informed materials informatics is a rapidly evolving discipline of materials science relying on the featurization of atomic structures or configurations to construct vector, voxel, graph, graphlet, and other representations useful for machi
Externí odkaz:
http://arxiv.org/abs/2404.02849
Autor:
Liu, Zi-Kui, Shang, Shun-Li
A coherent theory for superconductivity of both conventional and unconventional superconductors is currently lacking. We propose an integrated theory based on the Bardeen-Cooper-Schrieffer (BCS) theory and density functional theory (DFT), suggesting
Externí odkaz:
http://arxiv.org/abs/2404.00719