3 citations · 7 across the 11 of their papers we have counts for
12 papers
Universal orbital-coupling rules for hydrogen-defect interactions in bcc metals
Qianxi Zhu, Hao-Xuan Huang, Zichen Zhang +2
Hydrogen-defect interactions control the performance of body-centered-cubic (bcc) metals. However, the complex variations among defects lead to various empirical models that lack t…
Determinants of Self-Interstitial Energetics in Refractory High-Entropy Alloys
Zichen Zhang, Zhiling Luo, Wang Gao +1
Self-interstitials play a central role in governing the mechanical and anti-irradiation properties of refractory high-entropy alloys (RHEAs), however, the prediction of interstitia…
An Analytic Model to Determine the Interstitial-Solute Energetics and Underlying Mechanism in Refractory High-Entropy Alloys
Qianxi Zhu, Wang Gao, Qing Jiang
The solution and diffusion of interstitial non-metallic solutes (INSs) like H, He, O, C, N, P, and S is common in refractory high-entropy alloys (RHEAs) and essentially controls th…
Analytic model for grain-boundary segregation ener-gies in metal polycrystal
Hao Wu, Xin Li, Wang Gao +1
Solute segregation at grain boundaries (GBs) of polycrystals strongly impacts the mechanical properties of metals including strength, fracture, embrittlement, and corrosion. Howeve…
Understanding the intrinsic framework of the Hall-Petch relationship of metals from the view of the electronic-structure level
Xin Li, Wang Gao, Qing Jiang
The relationship between grain size and yield strength of metals follows the Hall-Petch relationship σ = σ0 + kd^-0.5; however, the specific physical factors that affect the coeffi…
Correlating Local Lattice Distortion with Dislocation Pinning in Refractory High-Entropy Alloys
Zhiling Luo, Wang Gao, Qing Jiang
Local lattice distortion (LLD) of refractory high-entropy alloys (RHEAs) plays an essential role in mechanical properties and phase stability. However, the random distribution of m…
A Local Concentration-based Descriptor Predicting the Stacking Fault Energy of Refractory High Entropy Alloys
Cong Ma, Wang Gao, Qing Jiang
Stacking fault energy (SFE) is an essential parameter for characterizing mechanical properties. However, in high entropy alloys (HEAs), the local chemical environment varies signif…
Determinants of local chemical environments and magnetic moments of high-entropy alloys
Bo Li, Wang Gao, Qing Jiang
High-entropy alloys (HEAs) such as CrMnFeCoNi exhibit unconventional mechanical properties due to their compositional disorder. However, it remains a formidable challenge to estima…
A Rule of Solute Segregation at Grain Boundaries
Xin Li, Wang Gao, Qing Jiang
The control of solute segregation at grain boundaries (GBs) is essential in engineering alloy properties, however the structure-activity relationship of the key parameter-the segre…
Predictive model of surface adsorption in dissolution on transition metals and alloys
Bo Li, Wang Gao, Qing Jiang
Surface adsorption, which is often coupled with surface dissolution, is generally unpredictable on alloys due to the complicated alloying and dissolution effects. Herein, we introd…
A Transferable Machine-learning Scheme from Pure Metals to Alloys in Predicting Adsorption Energies
Xin Li, Bo Li, Zhiwen Chen +2
Alloys present the great potential in catalysis because of their adjustable compositions, structures and element distributions, which unfortunately also limit the fast screening of…
Correlating surface energy with adsorption energy by means of intrinsic characteristics of substrates
Bo Li, Xin Li, Wang Gao +1
Surface energy is fundamental in controlling surface properties and surface-driven processes like heterogeneous catalysis, as adsorption energy is. It is thus crucial to establish…