204 citations · 739 across the 51 of their papers we have counts for
51 papers
Phase stability and mechanical response of Ag-interlayered Al/Cu resistance spot-welded joints
Shuang Lin, Kyubok Lee, Jiahui Ye +6
Dissimilar Al/Cu joints are essential to battery-pack assemblies; however, their mechanical strength is limited by brittle Al-Cu intermetallic compounds (IMCs) such as Al2Cu and Al…
Symmetry-broken superconducting configurations from density functional theory for bcc and hcp metals and Nb3Sn
Shun-Li Shang, Zi-Kui Liu
We recently proposed a unified theoretical framework for superconductivity that broadens the applicability of Bardeen-Cooper-Schrieffer (BCS) theory to both conventional and unconv…
Synthesis of epitaxial TaO thin films on AlO by suboxide molecular-beam epitaxy and thermal laser epitaxy
Yorick A. Birkhölzer, Anna S. Park, Noah Schnitzer +28
Tantalum dioxide (TaO2) is a metastable tantalum compound. Here, we report the epitaxial stabilization of TaO2 on Al2O3 (1-102) (r-plane sapphire) substrates using suboxide molecul…
Recursive entropy in thermodynamics: the partition function under coarse-graining and the basis of the zentropy approach
Luke Allen Myers, Nigel Lee En Hew, Shun-Li Shang +1
The recursive property of entropy is well known in information theory; however, the concept is underappreciated in thermodynamics, the field in which entropy originated. The zentro…
Thermodynamic modeling of binaries in Cr-Fe-Mo-Nb-Ni supported by first-principles calculations
Hui Sun, Shun-Li Shang, Shuang Lin +3
Thermodynamic descriptions of all binaries within the Cr-Fe-Mo-Nb-Ni system have been complied and, where necessary, remodeled. Notably, the Cr-Fe and Fe-Mo systems have been remod…
Achieving accurate entropy and melting point by ab initio molecular dynamics and zentropy theory: Application to fluoride and chloride molten salts
Shun-Li Shang, Nigel L. E. Hew, Rushi Gong +6
We have recently developed a breakthrough methodology for rapidly computing entropy in both solids and liquids by integrating a multiscale entropy approach (known as zentropy theor…
ZENN: A Thermodynamics-Inspired Computational Framework for Heterogeneous Data-Driven Modeling
Shun Wang, Shun-Li Shang, Zi-Kui Liu +1
Traditional entropy-based methods - such as cross-entropy loss in classification problems - have long been essential tools for representing the information uncertainty and physical…
Density Functional Theory ToolKit (DFTTK) to Automate First-Principles Thermodynamics via the Quasiharmonic Approximation
Nigel Lee En Hew, Luke Allen Myers, Axel van de Walle +2
The Helmholtz energy is a key thermodynamic quantity representing available energy to do work at a constant temperature and volume. Despite a well-established methodology from firs…
Stripe Antiferromagnetic Ground-State Configuration of FeSe Revealed by Density Functional Theory
Luke Myers, Nigel Hew, Shun-Li Shang +1
The magnetic ground-state configuration of iron selenide FeSe has been a topic of debate, with experimental evidence suggesting the stripe spin fluctuations as predominant at low t…
Molecular interaction volume model of mixing enthalpy for molten salt system: An integrated calorimetry-model case study of LaCl-(LiCl-KCl)
Vitaliy G. Goncharov, William Smith, Jiahong Li +11
Calorimetric determination of enthalpies of mixing (H) of multicomponent molten salts often employs empirical models that lack parameters with clear physical interpr…
Deconvoluting Thermomechanical Effects in X-ray Diffraction Data using Machine Learning
Rachel E. Lim, Shun-Li Shang, Chihpin Chuang +3
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 diffrac…
Thermodynamic modeling of the LiCl-KCl-LaCl system with Bayesian model selection and uncertainty quantification
Rushi Gong, Shun-Li Shang, Vitaliy G. Goncharov +5
Chloride molten salts are increasingly used in pyroprocessing techniques for the separation of lanthanides. Understanding thermodynamic properties of these salts is essential to pr…
Revisiting first-principles thermodynamics by quasiharmonic approach: Application to study thermal expansion of additively-manufactured Inconel 625
Shun-Li Shang, Rushi Gong, Michael C. Gao +2
An innovative method is developed for accurate determination of thermodynamic properties as a function of temperature by revisiting the density functional theory (DFT) based quasih…
Investigation of ideal shear strength of dilute binary and ternary Ni-based alloys using first-principles calculations, CALPHAD modeling and correlation analysis
Shuang Lin, Shun-Li Shang, John D. Shimanek +3
In the present work, the ideal shear strength (τ_is) of dilute Ni34XZ ternary alloys (X or Z = Al, Co, Cr, Fe, Mn, Mo, Nb, Si, Ti) are predicted by first-principles calculations ba…
Revealing Symmetry-Broken Superconducting Configurations by Density Functional Theory
Zi-Kui Liu, Shun-Li Shang
A coherent theory for the superconductivity of both conventional and unconventional superconductors is currently lacking. Here we show that superconductivity arises from the format…
MaterialsMap: A CALPHAD-Based Tool to Design Composition Pathways through feasibility map for Desired Dissimilar Materials, demonstrated with RSW Joining of Ag-Al-Cu
Hui Sun, Bo Pan, Zhening Yang +6
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…
Temperature-dependent thermodynamic properties of CrNbO4 and CrTaO4 by first-principles calculations
Shuang Lin, Shun-Li Shang, Allison M. Beese +1
In the present work, the density functional theory (DFT) in the generalized-gradient approximation developed by Perdew, Burke, and Ernzerhof (PBE) +U method, i.e., PBE+U, was emplo…
Revisiting thermodynamics in (LiF, NaF, KF, CrF2)-CrF3 by first-principles calculations and CALPHAD modeling
Rushi Gong, Shun-Li Shang, Yi Wang +3
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-p…
Predicting phase transitions in PbTiO using zentropy through quasiharmonic phonon calculations
Nigel Lee En Hew, Shun-Li Shang, Zi-Kui Liu
According to x-ray diffraction (XRD) measurements, PbTiO undergoes a phase transition from a tetragonal ferroelectric (FE) phase to a cubic paraelectric phase at 763 K. However…
Additively manufactured Ni-20Cr to V functionally graded material: computational predictions and experimental verification of phase formations
Beril Tonyali, Hui Sun, Brandon Bocklund +5
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…
Viscosity bounds in liquids with different structure and bonding types
M. Withington, H. L. Devereux, C. Cockrell +7
Recently, it was realised that liquid viscosity has a lower bound which is nearly constant for all liquids and is governed by fundamental physical constants. This was supported by…
Zentropy theory for accurate prediction of free energy, volume, and thermal expansion without fitting parameters
Zi-Kui Liu, Nigel L. E. Hew, Shun-Li Shang
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 em…
Electronic-grade epitaxial (111) KTaO3 heterostructures
Jieun Kim, Muqing Yu, Jung-Woo Lee +13
KTaO3 has recently attracted attention as a model system to study the interplay of quantum paraelectricity, spin-orbit coupling, and superconductivity. However, the high and low va…
Predictions and correlation analyses of Ellingham diagrams in binary oxides
Shun-Li Shang, Shuang Lin, Michael C. Gao +2
Knowing oxide-forming ability is vital to gain desired or avoid deleterious oxides formation through tuning oxidizing environment and materials chemistry. Here, we have conducted a…