73 citations · 188 across the 11 of their papers we have counts for
11 papers
Mechanism of Local Lattice Distortion Effects on Vacancy Migration Barriers in FCC Alloys
Zhucong Xi, Mingfei Zhang, Louis G. Hector +2
Accurate prediction of vacancy migration energy barriers, , in multi-component alloys is extremely challenging yet critical for the development of diffusional transformation…
A bond counting model for accurate prediction of lattice parameter of bcc solid solution alloys
Chris Tandoc, Liang Qi, Yong-Jie Hu
Lattice Parameter is an important material feature in High Entropy Alloy (HEA) Design. Vegards Law is typically used to estimate lattice parameters but is often inaccurate for meta…
Screening of generalized stacking fault energies, surface energies and intrinsic ductile potency of refractory multicomponent alloys
Yong-Jie Hu, Aditya Sundar, Shigenobu Ogata +1
Body-centered cubic (bcc) refractory multicomponent alloys are of great interest due to their remarkable strength at high temperatures. Meanwhile, further optimizing the chemical c…
Predicting densities and elastic moduli of SiO2-based glasses by machine learning
Yong-Jie Hu, Ge Zhao, Mingfei Zhang +8
Chemical design of SiO2-based glasses with high elastic moduli and low weight is of great interest. However, it is difficult to find a universal expression to predict the elastic m…
Mechanisms of GaN quantum dot formation during nitridation of Ga droplets
H. Lu, C. Reese, S. Jeon +6
We have examined the formation mechanisms of GaN quantum dots (QDs) via annealing of Ga droplets in a nitrogen flux. We consider the temperature and substrate dependence of the siz…
Electron Localization Enhances Cation Diffusion in Reduced ZrO2, CeO2 and BaTiO3
Yanhao Dong, Liang Qi, Ju Li +1
According to defect chemistry, the experimental observations of enhanced cation diffusion in a reducing atmosphere in zirconia, ceria and barium titanate are in support of an inter…
Electron Localization Enhances Cation Diffusion in Transition Metal Oxides: An Electronic Trebuchet Effect
Yanhao Dong, Liang Qi, Ju Li +1
Ion diffusion is a central part of materials physics of fabrication, deformation, phase transformation, structure stability and electrochemical devices. Conventional theory focuses…
Universal correlation between electronic factors and solute-defect interactions in bcc refractory metals
Yong-Jie Hu, Ge Zhao, Baiyu Zhang +4
The interactions between solute atoms and crystalline defects such as vacancies, dislocations, and grain boundaries play an essential role in determining physical, chemical and mec…
A Computational Study of Yttria-Stabilized Zirconia: II. Cation Diffusion
Yanhao Dong, Liang Qi, Ju Li +1
Cubic yttria-stabilized zirconia is widely used in industrial electrochemical devices. While its fast oxygen ion diffusion is well understood, why cation diffusion is much slower-i…
A Computational Study of Yttria-Stabilized Zirconia: I. Using Crystal Chemistry to Search for the Ground State on a Glassy Energy Landscape
Yanhao Dong, Liang Qi, Ju Li +1
Yttria-stabilized zirconia (YSZ), a ZrO2-Y2O3 solid solution that contains a large population of oxygen vacancies, is widely used in energy and industrial applications. Past comput…
Interactions between Oxygen Interstitial and <a>-Type Screw Dislocations in alpha-Titanium
Liang Qi, Tomohito Tsuru, Mark Asta +1
We employ density-functional-theory calculations to analyze the interactions between oxygen interstitial atoms and <a>-type screw dislocations (<a> = a<11-20>/3 ) in alpha-titanium…