Zhixiao Liu

Effect of vacancy defects on thermal conductivity of monoclinic zirconia: a molecular dynamics simulation

Zhiheng Guo, Dong Chen, Zhouyan Huang, Lizhi Li et autres

cn (code pays fourni par la source)

First-principles insights into the initial hydrogenation of yttrium: From surface adsorption to interface penetration

Meng Tang, Xi Wang, Zhixiao Liu, Biao Xu et autres

cn (code pays fourni par la source)

Probing Vibrational Properties at MoSe2 Edges and Grain Boundaries Using Tip-Enhanced Raman Spectroscopy

Huiru An, Hao Rong, Guoao Li, Zhixiao Liu et autres

Edges and grain boundaries of monolayer transition metal dichalcogenides (TMDs) exhibit unique physical properties, but yet their associated vibrational properties and Raman characteristics remain largely unexplored. Here, using tip-enhanced Raman spectroscopy combined with scanning tunneling microscopy, we identify additional Raman modes at …

cn (code pays fourni par la source)

Insights into the point defect properties and Xe behaviors in U3Si2 fuel from molecular dynamics simulations with new ternary U-Si-Xe interatomic potential

Peng Jiang, Yangchun Chen, Rongyang Qiu, Xichuan Liao et autres

cn (code pays fourni par la source)

First-principles study on the behavior of hydrogen and oxygen in C15 ZrCr2 and ZrFe2 Laves phases

Xiuzhi Qiu, Guodong Lu, Zhixiao Liu, Xiejing Luo et autres

cn (code pays fourni par la source)

Deciphering the Re's influence on irradiation-induced defect evolution in W-Re alloys: Insights from hybrid molecular dynamics/force-bias Monte Carlo simulation

Mengliang Zhang, Yun Huang, Zhixiao Liu, Wangyu Hu et autres

cn, us (code pays fourni par la source)

First-principles study on the behavior of hydrogen and oxygen in C15 ZrCr2 and ZrFe2 Laves phases

Xiuzhi Qiu, Guodong Lu, Zhixiao Liu, Xiejing Luo et autres

cn, us (code pays fourni par la source)

First-Principles Study of Irradiation Defects in γ′-U2Mo

Yuxin Wang, Zhixiao Liu, Guangdong Liu, Dan Sun et autres

Understanding defect behavior and fission gas transport in uranium-molybdenum (U-Mo) fuels is key to explaining their swelling during reactor operation. In this study, we employed density functional theory (DFT) to systematically investigate the point defect structures and self-diffusion mechanisms in U2Mo, with …

cn (code pays fourni par la source)

Organic Pre‐Intercalator with Weak Interaction to Host Lattice for High‐Performance Zn Ion Batteries

Rongrong Li, Meng Xia Tang, Yi‐Chi Wang, Mengjing Wu et autres

Abstract Pre‐intercalation engineering is effective in promoting the intercalation kinetics of Zn ions in vanadium oxide host lattices. However, the practical capacities of pre‐intercalated vanadium oxides are still far below their theoretical values, and this disparity is not clear yet. Herein, methylammonium …

cn (code pays fourni par la source)

Machine learning method to investigate the influence of alloy elements on non-metal interstitials in HCP metals

Guo‐Dong Lu, Zhixiao Liu, Dong Wang, Tianguo Wei et autres

• Machine learning predicts HCP interstitial energies with R 2 = 0.951 validation. • SHAP analysis identifies weighted solid angle as key stability descriptor. • SISSO derives simple linear equation for interstitial-substitutional interactions. • Atomic radius differences dominantly decide stability and formation …

cn (code pays fourni par la source)

Enhanced hydrogen evolution activity and durability of noble metal monolayer catalysts on TiM3 alloy substrates: a density functional theory study

Suihao Zhang, Zhixiao Liu, Guangdong Liu, Huiqiu Deng

cn (code pays fourni par la source)

Exploring the kinetic mechanism of dehydrogenation based on yttrium hydride surfaces: First principles calculations

Meng Tang, Xi Wang, Xunxiang Hu, Guangdong Liu et autres

cn (code pays fourni par la source)