Zobrazeno 1 - 10
of 436
pro vyhledávání: '"Shang, Shun-Li"'
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
Autor:
Liu, Zi-Kui, Shang, Shun-Li
A coherent theory for both conventional and unconventional superconductors is currently lacking. Here we show that the electron charge densities of Al, YBa2Cu3O7 (YBCO), and LaH10 along with Pb and Nb3Sn share the same feature of electron charge gain
Externí odkaz:
http://arxiv.org/abs/2404.00719
Autor:
Sun, Hui, Pan, Bo, Yang, Zhening, Krajewski, Adam M., Bocklund, Brandon, Shang, Shun-Li, Li, Jingjing, Beese, Allison M., Liu, Zi-Kui
Assembly of dissimilar metals can be achieved by different methods, for example, casting, welding, and additive manufacturing (AM). However, undesired phases formed in liquid-phase assembling processes due to solute segregation during solidification
Externí odkaz:
http://arxiv.org/abs/2403.19084
In the present study, the DFT+U method was employed to predict the thermodynamic properties of Cr2O3, Nb2O5, and Ta2O5. Results were benchmarked with experimental data showing high accuracy, except for the negative thermal expansion (NTE) of Nb2O5, w
Externí odkaz:
http://arxiv.org/abs/2403.00705
According to X-ray diffraction (XRD) measurements, PbTiO$_3$ undergoes a phase transition from a tetragonal ferroelectric phase to a cubic paraelectric phase at 763 K. However, X-ray absorption fine-structure (XAFS) measurements indicate that PbTiO$_
Externí odkaz:
http://arxiv.org/abs/2402.18425
The thermodynamic description of the (LiF, NaF, KF, CrF2)-CrF3 systems has been revisited, aiming for a better understanding of the effects of Cr on the FLiNaK molten salt. First-principles calculations based on density functional theory (DFT) were p
Externí odkaz:
http://arxiv.org/abs/2402.12574
Autor:
Tonyali, Beril, Sun, Hui, Bocklund, Brandon, Borgonia, John Paul, Otis, Richard A., Shang, Shun-Li, Liu, Zi-Kui, Beese, Allison M.
A database for the Cr-Ni-V system was constructed by modeling the binary Cr-V and ternary Cr-Ni-V systems using the CALPHAD approach aided by density functional theory (DFT)-based first-principles calculations and ab initio molecular dynamics (AIMD)
Externí odkaz:
http://arxiv.org/abs/2401.14586
Publikováno v:
Microstructures 4, 2024009 (2024)
Based on statistical mechanics, a macroscopically homogeneous system, i.e., a single phase in the present context, is composed of many independent configurations that the system embraces. The macroscopical properties of the system are determined by t
Externí odkaz:
http://arxiv.org/abs/2310.06527