彭庆｜武汉大学｜学者主页

2026

混合键合界面力学行为的多尺度仿真：研究进展与挑战

蔡新添，舒朝玺，习杨，东芳，张适，严晗，刘胜，彭庆

《电子与封装》

2026

Atomistic insights into the interfacial stability of graphene-reinforced Ni-based alloy composites after cumulative recoil events

Hai Huang, Xu Yu, Yanxin Jiang, Qing Peng, Guan-Yu Liu, Xiaobin Tang

Journal of Nuclear Materials

DOI

2026

Atomic-scale insights into helium-induced thermal transport evolution in copper for plasma-facing components: A non-equilibrium molecular dynamics approach

Rui Jin, Hanlong Wang, Qing Peng, Hai Huang

International journal of thermal sciences

DOI

2026

Femtosecond Laser Etching for Microelectronic Chip Fabrication: Mechanisms, Applications, and Process Integration

Qing Peng, Hang Su, Zhiwei Ma, Xiangnan Pan, Gen Chen, Zeyu Huang, Hongyang Li, Jiale Li, Li-Hang Zheng, Linxian Li, Zishun Lu, Xin-Tian Cai, Tangyang Pu, Zhongwei Hu, Qiang Cao, Sheng Liu

Laser & Photonics Reviews

DOI

2026

Numerical investigation on the drop impact reliability of Sn-rich solder joints: Effects of the anisotropic behaviors

Zhao Zhang, Miao Li, Fang Dong, Qing Peng, Kang Liang, Sheng Liu, Ming Mao

Microelectronics Reliability

DOI

2026

Linear bond strength-bond order relationship in covalent interactions

Shuai Zhao, Yong Ni, Qing Peng, Yujie Wei

npj Computational Materials

DOI

2026

Molecular dynamics insights into the mechanical behavior of Kagome graphene: size, strain-rate, temperature, and defect effects

Qing Peng, Chaoxi Shu, Xiaofan Zhang, Xintian Cai, Shi Zhang, Mohammed Ashraf Gondal

Diamond and Related Materials

DOI

2026

Anisotropic plastic deformation and subsurface damage mechanism of single-crystal diamond during nanoindentation

Hongyang Li, Yiqing Yu, Zhongwei Hu, Xintian Cai, Qing Peng

Diamond and Related Materials

DOI

2026

Dislocation-blocking enhancement mechanism in monolayer fullerene/copper composites

Qing Peng, Yuqiang Zhang, Gen Chen, Zeyu Huang, Xintian Cai, Wenhan Zeng, Wenbin Zhong, Zhongwei Hu, Xiao-Jia Chen, Xiangqian Jiang

Materials Science and Engineering A

DOI

2026

Layer–Island Mixed Growth and Non-Equilibrium Structural Evolution of Fe-Co-Ni-Mn-Al High-Entropy Alloy Thin Films: Insights from Molecular Dynamics Simulation

Ziyang Zhang, Qing Peng, Shaojie Hu, Weihan Li, Lu Xie, Wenrui Wang

Alloys

DOI

2026

Investigation on the energy absorption characteristics of medium entropy alloy thin-walled tubes under dynamic impact

Zhao Zhang, Qingpeng Chen, Fang Dong, Qing Peng, Chen Zhang, Sheng Liu, Ming Mao

Journal of Materials Research and Technology

DOI

2026

Mechanism of ultrasonic vibration-assisted solid-state reaction grinding of sapphire

Gen Chen, Zhongwei Hu, Kun Shi, Yuqiang Zhang, Xintian Cai, Qing Peng

Journal of Manufacturing Processes

DOI

2026

Mechanism of ultralow friction in fluorinated stanene/graphene heterostructures

Gen Chen, Rui Li, Qingsong Xu, Lei Gao, Qing Peng

Tribology International

DOI

2026

Overcoming nanoscale roughness: Achieving near-bulk strength in direct diamond interface bonding

Xintian Cai, Gen Chen, Qing Peng, Rui Li, Sheng Liu

Surfaces and Interfaces

DOI

2026

First-principles study on the structural stability, radiation effect, and disorder-induced strengthening in A-site high-entropy spinel (Zn0.25Mn0.25Ca0.25Mg0.25)Al2O4

Haowen Guo, Xiaoyi Xia, Yuntao Yang, Chenguang Liu, Qing Peng, Yuhong Li, Fei Gao

Journal of Nuclear Materials

DOI

2026

Helium doping and ion-solid interactions in A2Zr2O7 (A = Gd, Lu) weberites: Ab initio insights

Xiaoyi Xia, Haowen Guo, Rongrong Gao, Yue Xia, Chenguang Liu, Qing Peng, Yuhong Li, Fei Gao

Journal of Nuclear Materials

DOI

2026

Improving the corrosion resistance of structural materials in liquid lead-bismuth eutectic alloys: Combined machine learning and molecular dynamics

Weihan Li, Wenrui Wang, Qing Peng, Lu Xie

Journal of Nuclear Materials

DOI

2026

Gradient Micro-Nano Structuring and Surface Enhancement of Aluminum Alloy through Nondestructive Femtosecond Laser Peening

Pengjie Wang, Haimin Ding, Qing Peng

International Journal of Precision Engineering and Manufacturing-Green Technology

DOI

2026

Molecular Dynamics Study on the Mechanical Properties of Bilayer Silicon Carbide

Qing Peng, A. W. Huang, Lang Qin, Chaoxi Shu, Jiale Li, Hongyang Li, Lihang Zheng, Xintian Cai, Xiao-Jia Chen

Nanomaterials

DOI

2026

Carbon vacancy network mediated hydrogen trapping at the α-Fe/VC interface

Lin-xian Li, Huifang Lan, Shuai Tang, Fengliang Tan, Qing Peng, Z. Y. Liu, Guodong Wang

Physical Chemistry Chemical Physics

DOI

2026

First-principles investigation of alloying element effects on hydrogen trapping and diffusion at the α-Fe/VC interface and within the VC bulk

Lin-xian Li, Huifang Lan, Shuai Tang, Qing Peng, Zhen-Yu Liu, Guodong Wang

Physical Chemistry Chemical Physics

DOI

2025

Preparation and Characterization of Graphene-Nanosheet-Reinforced Ni-17Mo Alloy Composites for Advanced Nuclear Reactor Applications

Xiaoxin Ge, Yanxin Jiang, Xu Yu, Guopeng Zhang, Yunjia Shi, Bin Cai, Qing Peng, Hai Huang

Materials

DOI

2025

Atomistic studies of helium trapping and diffusion at Ni–graphene interfaces

Hai Huang, Xiaoxin Ge, Xu Yu, Yanxin Jiang, Qing Peng

The European Physical Journal Plus

DOI

2025

Micro-Defects-Related Low Cycle Fatigue Mechanical Model of the Nuclear-Grade S30408 Stainless Steel

Huiping Liu, Mingkun Xiao, Jiannan Hao, Xinjie Ma, Ni Jiang, Qing Peng, Chao Ye

Nanomaterials

DOI

2025

Revealing the three-dimensional morphology and formation process of Fe-contained intermetallic compounds in aluminum alloys: A combined first-principles, phase field, and FIB-SEM tomography study

Jiale Ma, Yanli Zhang, Qing Peng, Qingyan Xu, Haidong Zhao, Zhiqiang Han

Acta Materialia

DOI

2025

Mechanical properties and fracture of Net C18: molecular dynamics study and analytical model

Xintian Cai, Ao Li, Xue Chen, Xue Chen, Zeyu Huang, Gen Chen, Chaoyue Ji, Han Yan, Xiao‐Jia Chen, Xiao‐Jia Chen, Qing Peng

Diamond and Related Materials

DOI

2025

Quantifying the effects of geometric parameters on the bending stiffness of multilayer graphene platelet films

Penghao Qi, Xindong Chen, Hanxing Zhu, Yongtao Lyu, Qing Peng

Carbon

DOI

2024

A Comparative Study on Force-Fields for Interstitial Diffusion in α-Zr and Zr Alloys

Jing Li, Tan Shi, Chen Zhang, Ping Zhang, Shehu Adam Ibrahim, Zhi-Peng Sun, Yuan-Ming Li, Chuanbao Tang, Qing Peng, Chenyang Lu

Materials

DOI

2024

Machine Learning-Accelerated First-Principles Study of Atomic Configuration and Ionic Diffusion in Li10GeP2S12 Solid Electrolyte

Chang-Lin Qi, Yu-Wei Zhou, Xiaoze Yuan, Qing Peng, Yong Yang, Yongwang Li, Xiaodong Wen

Materials

DOI

2024

Molecular Dynamics Insights into Mechanical Stability, Elastic Properties, and Fracture Behavior of PHOTH-Graphene

Qing Peng, Gen Chen, Zeyu Huang, Xue Chen, Ao Li, Xintian Cai, Yuqiang Zhang, Xiao-Jia Chen, Zhongwei Hu

Materials

DOI

2024

Microstructure Evolution of the Interface in SiCf/TiC-Ti3SiC2 Composite under Sequential Xe-He-H Ion Irradiation and Annealing Process

Peng-Hui Lei, Qing Chang, Mingkun Xiao, Chao Ye, Pan Qi, Fang-Jie Shi, Yuhua Hang, Qian-Wu Li, Qing Peng

Nanomaterials

DOI

2024

Molecular Dynamics Assessment of Mechanical Properties of Fullerphene and Fullerphene/Graphene Composite

Mingjun Han, Taotao Yu, Ying-He Zhang, Xue Chen, Xiao-Jia Chen, Qing Peng, Ho-Kin Tang

Journal of Composites Science

DOI

2024

Insights into scratching force in axial ultrasonic vibration-assisted single grain scratching

Yuqiang Zhang, Zhong-Wei Hu, Yue Chen, Yi-Qing Yu, Jianfeng Jin, Qing Peng, Xi-Peng Xu

Journal of Manufacturing Processes

DOI

2024

Damage microstructures in Ti3SiC2 under successive Xe-He-H ions irradiation and annealing process

Qing Chang, Qing Peng, Jiannan Hao, Pan Qi, Peng-Hui Lei, Ni Jiang, Chao Ye

Journal of Nuclear Materials

DOI

2024

Effect of Strain Rate, Temperature, Vacancy, and Microcracks on Mechanical Properties of 8-16-4 Graphyne

Qing Peng, Zeyu Huang, Gen Chen, Yuqiang Zhang, Xiaofan Zhang, Xiao-Jia Chen, Zhongwei Hu

Nanomaterials

DOI

2024

Assessment of Classical Force-Fields for Graphene Mechanics

Zhi-Wei Ma, Yong Tan, Xintian Cai, Xue Chen, Tan Shi, Jian-Feng Jin, Yi-Fang Ouyang, Qing Peng

Crystals

DOI

2024

Description of Short-Range Interactions of Carbon-Based Materials with a Combined AIREBO and ZBL Potential

Jing Li, Tan Shi, Yichao Sun, Xintian Cai, Rui Gao, Qing Peng, Peng Lu, Chenyang Lu

Nanomaterials

DOI

2024

Atomistic Study on the Mechanical Properties of HOP–Graphene Under Variable Strain, Temperature, and Defect Conditions

Qing Peng, Jiale Li, Xin-Tian Cai, Gen Chen, Zeyu Huang, Li-Hang Zheng, Hongyang Li, Xiao-Jia Chen, Zhongwei Hu

Nanomaterials

DOI

2023

Assessing Effects of van der Waals Corrections on Elasticity of Mg3Bi2−xSbx in DFT Calculations

Qing Peng, Xinjie Ma, Xiaoyu Yang, Shuai Zhao, Xiaoze Yuan, Xiao-Jia Chen

Materials

DOI

2023

The Primary Irradiation Damage of Hydrogen-Accumulated Nickel: An Atomistic Study

Xiaoting Yuan, Hai Huang, Yinghui Zhong, Bin Cai, Zhongxia Liu, Qing Peng

Materials

DOI

2023

A Review of the Mechanical Properties of Graphene Aerogel Materials: Experimental Measurements and Computer Simulations

Penghao Qi, Han-Xing Zhu, F. Borodich, Qing Peng

Materials

DOI

2023

Superior hydrogen permeation resistance via Ni–graphene nanocomposites: Insights from atomistic simulations

Hai Huang, Qing Peng, Xiaobin Tang

Journal of Materials Research and Technology

DOI

2023

Atomistic Insights on Surface Quality Control via Annealing Process in AlGaN Thin Film Growth

Qing Peng, Zhi-Wei Ma, Shixian Cai, Shuai Zhao, Xiaojia Chen, Qiang Cao

Nanomaterials

DOI

2023

Impact-resistance mechanism of gradient ceramic/high entropy alloy composite structure

Wen-Rui Wang, Wei Ye, Kuisong Huang, Lu Xie, Qing Peng, Fei Zhao, Hanlin Li

Mechanics of Advanced Materials and Structures

DOI

2023

Thermoelectric Properties of Mg3(Bi,Sb)2 under Finite Temperatures and Pressures: A First-Principles Study

Qing Peng, Xinjie Ma, Xiaoyu Yang, Xiaoze Yuan, Xiao-Jia Chen

Nanomaterials

DOI

2023

Spatial inhomogeneity of point defect properties in refractory multi-principal element alloy with short-range order: A first-principles study

Tan Shi, Sixin Lyu, Zheng-Xiong Su, Yun-Peng Wang, Xiang-Dong Qiu, Dan Sun, Yong Xin, Wen-Jie Li, Jiang Cao, Qing Peng, Yuan-Ming Li, Chenyang Lu

Journal of Applied Physics

DOI

2023

Defective Graphene Effects on Primary Displacement Damage and He Diffusion at a Ni–Graphene Interface: Molecular Dynamics Simulations

Hai Huang, Xiaoting Yuan, Xiaoxin Ge, Qing Peng

Crystals

DOI

2023

Mechanics and Crack Analysis of Irida Graphene Bilayer Composite: A Molecular Dynamics Study

Jianyu Li, Mingjun Han, Shuai Zhao, Teng Li, Taotao Yu, Ying-He Zhang, Ho-Kin Tang, Qing Peng

Journal of Composites Science

DOI

2023

Theoretical Exploration of Properties of Iron–Silicon Interface Constructed by Depositing Fe on Si(111)-(7×7)

Jun-Qing Yin, Yan-Ping Zhang, Yong You, Zhen-Hua Wang, Jian-Qiang Zhao, Qing Peng

Molecules

DOI

2023

Element-dependent evolution of chemical short-range ordering tendency of NiCoFeCrMn under irradiation

Yundi Zhou, Tan Shi, Jing Li, Lu Wu, Qing Peng, Chenyang Lu

International journal of plasticity

DOI

2023

Stability and Elasticity of Quasi-Hexagonal Fullerene Monolayer from First-Principles Study

Guichang Shen, Linxian Li, Shuai Tang, Jian-Feng Jin, Xiaojia Chen, Qing Peng

Crystals

DOI

2023

Assessment of the Interatomic Potentials of Beryllium for Mechanical Properties

C. Yang, Bin Wu, Wen-Min Deng, Shuzhen Li, Jian-Feng Jin, Qing Peng

Crystals

DOI

2023

Effects of Crack Formation on the Mechanical Properties of Bilayer Graphene: A Comparative Analysis

Tao-Tao Yu, Jianyu Li, Zi-Qiang Yang, Hai-Peng Li, Qing Peng, Ho-Kin Tang

Crystals

DOI

2023

Lattice Thermal Conductivity of Mg3(Bi,Sb)2 Nanocomposites: A First-Principles Study

Qing Peng, Xiaoze Yuan, Shuai Zhao, Xiao-Jia Chen

Nanomaterials

DOI

2022

Size- and Temperature-Dependent Thermal Transport Across a Cu−Diamond Interface: Non-Equilibrium Molecular Dynamics Simulations

Hai Huang, Ying-Hui Zhong, Bin Cai, Zhong-Xia Liu, Qing Peng

Social Science Research Network

DOI

2022

Microstructure evolution in Si + ion irradiated and annealed Ti 3 SiC 2 MAX phase

Chao Ye, Qing Chang, P. Lei, W. Dong, Qing Peng

Journal of The American Ceramic Society

DOI

2022

Concurrence of auxetic effect and topological phase transition in a 2D phosphorous nitride

Jiang-Xin Liu, Chao Wu, Yuee Xie, Xiaohong Yan, Qing Peng, Yuan-Ping Chen

Applied Physics Letters

DOI

2022

Correction: First-principles insights into hydrogen trapping in interstitial-vacancy complexes in vanadium carbide.

Shuai Tang, Linxian Li, Qing Peng, Hai-Le Yan, Ming-Hui Cai, Jianping Li, Zhen-yu Liu, Guo-dong Wang

Physical Chemistry, Chemical Physics - PCCP

DOI

2019

Fivefold enhancement of yield and toughness of copper nanowires via coating carbon nanotubes

Pengjie Wang, Qiang Cao, Huaipeng Wang, Yangtian Nie, Sheng Liu, Qing Peng

Nanotechnology

DOI

2019

Massively Engineering the Wettability of Titanium by Tuning Nanostructures and Roughness via Laser Ablation

Qiang Cao, Shaolong Zheng, Ching‐Ping Wong, Sheng Liu, Qing Peng

The Journal of Physical Chemistry C

DOI

2019

A Grain Boundary Regulates the Friction Behaviors between Graphene and a Gold Substrate

Pinxuan He, Qiang Cao, Pengjie Wang, Huaipeng Wang, Shaolong Zheng, Shuting Lei, Sheng Liu, Qing Peng

Crystals

DOI

2019

Van der Waals Density Functional Theory vdW-DFq for Semihard Materials

Qing Peng, Guangyu Wang, Gui-Rong Liu, Suvranu De

Crystals

DOI

2019

Atomistic Study of Mechanical Behaviors of Carbon Honeycombs

Huaipeng Wang, Qiang Cao, Qing Peng, Sheng Liu

Nanomaterials

DOI

2019

Graphene Surface Reinforcement of Iron

Pengjie Wang, Qiang Cao, Yuping Yan, Yangtian Nie, Sheng Liu, Qing Peng

Nanomaterials

DOI

2018

Atomic Structure and Mechanical Properties of Twisted Bilayer Graphene

Shaolong Zheng, Qiang Cao, Sheng Liu, Qing Peng

Journal of Composites Science

DOI

2018

Shockwave generates < 100 > dislocation loops in bcc iron

Qing Peng, Fanjiang Meng, Yizhong Yang, Chenyang Lu, Huiqiu Deng, Lumin Wang, Suvranu De, Fei Gao

Nature Communications

DOI

2018

A Review of Current Development of Graphene Mechanics

Qiang Cao, Xiao Geng, Huaipeng Wang, Pengjie Wang, Aaron Liu, Yucheng Lan, Qing Peng

Crystals

DOI

2018

Strain-induced dimensional phase change of graphene-like boron nitride monolayers

Qing Peng

Nanotechnology

DOI

2018

Giant Thermal Expansion in 2D and 3D Cellular Materials

Hanxing Zhu, Tongxiang Fan, Qing Peng, Di Zhang

Advanced Materials

DOI

2017

Theoretical prediction of a graphene-like structure of indium nitride: A promising excellent material for optoelectronics

Qing Peng, Xin Sun, Han Wang, Yunbo Yang, Xiaodong Wen, Chen Huang, Sheng Liu, Suvranu De

Applied Materials Today

DOI

2017

The normal-auxeticity mechanical phase transition in graphene

Binghui Deng, Jie Hou, Hanxing Zhu, Sheng Liu, Emily L. Liu, Yunfeng Shi, Qing Peng

2D Materials

DOI

2017

Athermal repair of nanoscale defects in optical materials using a femtosecond laser

Qiang Cao, Jiajun Zhang, Jian Du, Hongming Zhao, Sheng Liu, Qing Peng

Nanoscale

DOI

2016

Distinctive nanofriction of graphene coated copper foil

Weihui Wang, Qing Peng, Yiquan Dai, Zhengfang Qian, Sheng Liu

Computational Materials Science

DOI

2016

A highly efficient, stable, durable, and recyclable filter fabricated by femtosecond laser drilling of a titanium foil for oil-water separation

Sen Ye, Qiang Cao, Qingsong Wang, Tianyuan Wang, Qing Peng

Scientific Reports

DOI

2016

A first-principles study of the avalanche pressure of alpha zirconium

Qing Peng, Wei Ji, Jie Lian, Fei Gao, Shuming Peng, Hanchen Huang, Suvranu De

RSC Advances

DOI

2015

A first-principles study of the mechanical properties of AlN with Raman verification

Yiquan Dai, Weihui Wang, Chengqun Gui, Xiaodong Wen, Qing Peng, Sheng Liu

Computational Materials Science

DOI

2015

Temperature dependence of Raman spectra of graphene on copper foil substrate

Weihui Wang, Qing Peng, Yiquan Dai, Zhengfang Qian, Sheng Liu

Journal of Materials Science Materials in Electronics

DOI

2015

Properties of AlN film grown on Si (111)

Yiquan Dai, Shuiming Li, Qian Sun, Qing Peng, Chengqun Gui, Yu Zhou, Sheng Liu

Journal of Crystal Growth

DOI

2015

Stress evolution in AlN and GaN grown on Si(111): experiments and theoretical modeling

Yiquan Dai, Shuiming Li, Hongwei Gao, Weihui Wang, Qian Sun, Qing Peng, Chengqun Gui, Zhengfang Qian, Sheng Liu

Journal of Materials Science Materials in Electronics

DOI

2015

Mechanical degradation of graphene by epoxidation: insights from first-principles calculations

Qing Peng, Liang Han, Jie Lian, Xiaodong Wen, Sheng Liu, Zhongfang Chen, Nikhil A. Koratkar, Suvranu De

Physical Chemistry Chemical Physics

DOI

2015

Peculiar pressure effect on Poisson ratio of graphone as a strain damper

Qing Peng, Albert K. Dearden, Xiao‐Jia Chen, Chen Huang, Xiaodong Wen, Suvranu De

Nanoscale

DOI

精选作品

期刊论文

混合键合界面力学行为的多尺度仿真：研究进展与挑战

Atomistic insights into the interfacial stability of graphene-reinforced Ni-based alloy composites after cumulative recoil events

Atomic-scale insights into helium-induced thermal transport evolution in copper for plasma-facing components: A non-equilibrium molecular dynamics approach

Femtosecond Laser Etching for Microelectronic Chip Fabrication: Mechanisms, Applications, and Process Integration

Numerical investigation on the drop impact reliability of Sn-rich solder joints: Effects of the anisotropic behaviors

Linear bond strength-bond order relationship in covalent interactions

Molecular dynamics insights into the mechanical behavior of Kagome graphene: size, strain-rate, temperature, and defect effects

Anisotropic plastic deformation and subsurface damage mechanism of single-crystal diamond during nanoindentation

Dislocation-blocking enhancement mechanism in monolayer fullerene/copper composites

Layer–Island Mixed Growth and Non-Equilibrium Structural Evolution of Fe-Co-Ni-Mn-Al High-Entropy Alloy Thin Films: Insights from Molecular Dynamics Simulation

Investigation on the energy absorption characteristics of medium entropy alloy thin-walled tubes under dynamic impact

Mechanism of ultrasonic vibration-assisted solid-state reaction grinding of sapphire

Mechanism of ultralow friction in fluorinated stanene/graphene heterostructures

Overcoming nanoscale roughness: Achieving near-bulk strength in direct diamond interface bonding

First-principles study on the structural stability, radiation effect, and disorder-induced strengthening in A-site high-entropy spinel (Zn0.25Mn0.25Ca0.25Mg0.25)Al2O4

Helium doping and ion-solid interactions in A2Zr2O7 (A = Gd, Lu) weberites: Ab initio insights

Improving the corrosion resistance of structural materials in liquid lead-bismuth eutectic alloys: Combined machine learning and molecular dynamics

Gradient Micro-Nano Structuring and Surface Enhancement of Aluminum Alloy through Nondestructive Femtosecond Laser Peening

Molecular Dynamics Study on the Mechanical Properties of Bilayer Silicon Carbide

Carbon vacancy network mediated hydrogen trapping at the α-Fe/VC interface

First-principles investigation of alloying element effects on hydrogen trapping and diffusion at the α-Fe/VC interface and within the VC bulk

Preparation and Characterization of Graphene-Nanosheet-Reinforced Ni-17Mo Alloy Composites for Advanced Nuclear Reactor Applications

Atomistic studies of helium trapping and diffusion at Ni–graphene interfaces

Micro-Defects-Related Low Cycle Fatigue Mechanical Model of the Nuclear-Grade S30408 Stainless Steel

Revealing the three-dimensional morphology and formation process of Fe-contained intermetallic compounds in aluminum alloys: A combined first-principles, phase field, and FIB-SEM tomography study

Mechanical properties and fracture of Net C18: molecular dynamics study and analytical model

Quantifying the effects of geometric parameters on the bending stiffness of multilayer graphene platelet films

A Comparative Study on Force-Fields for Interstitial Diffusion in α-Zr and Zr Alloys

Machine Learning-Accelerated First-Principles Study of Atomic Configuration and Ionic Diffusion in Li10GeP2S12 Solid Electrolyte

Molecular Dynamics Insights into Mechanical Stability, Elastic Properties, and Fracture Behavior of PHOTH-Graphene

Microstructure Evolution of the Interface in SiCf/TiC-Ti3SiC2 Composite under Sequential Xe-He-H Ion Irradiation and Annealing Process

Molecular Dynamics Assessment of Mechanical Properties of Fullerphene and Fullerphene/Graphene Composite

Insights into scratching force in axial ultrasonic vibration-assisted single grain scratching

Damage microstructures in Ti3SiC2 under successive Xe-He-H ions irradiation and annealing process

Effect of Strain Rate, Temperature, Vacancy, and Microcracks on Mechanical Properties of 8-16-4 Graphyne

Assessment of Classical Force-Fields for Graphene Mechanics

Description of Short-Range Interactions of Carbon-Based Materials with a Combined AIREBO and ZBL Potential

Atomistic Study on the Mechanical Properties of HOP–Graphene Under Variable Strain, Temperature, and Defect Conditions

Assessing Effects of van der Waals Corrections on Elasticity of Mg3Bi2−xSbx in DFT Calculations

The Primary Irradiation Damage of Hydrogen-Accumulated Nickel: An Atomistic Study

A Review of the Mechanical Properties of Graphene Aerogel Materials: Experimental Measurements and Computer Simulations

Superior hydrogen permeation resistance via Ni–graphene nanocomposites: Insights from atomistic simulations

Atomistic Insights on Surface Quality Control via Annealing Process in AlGaN Thin Film Growth

Impact-resistance mechanism of gradient ceramic/high entropy alloy composite structure

Thermoelectric Properties of Mg3(Bi,Sb)2 under Finite Temperatures and Pressures: A First-Principles Study

Spatial inhomogeneity of point defect properties in refractory multi-principal element alloy with short-range order: A first-principles study

Defective Graphene Effects on Primary Displacement Damage and He Diffusion at a Ni–Graphene Interface: Molecular Dynamics Simulations

Mechanics and Crack Analysis of Irida Graphene Bilayer Composite: A Molecular Dynamics Study

Theoretical Exploration of Properties of Iron–Silicon Interface Constructed by Depositing Fe on Si(111)-(7×7)

Element-dependent evolution of chemical short-range ordering tendency of NiCoFeCrMn under irradiation

Stability and Elasticity of Quasi-Hexagonal Fullerene Monolayer from First-Principles Study

Assessment of the Interatomic Potentials of Beryllium for Mechanical Properties

Effects of Crack Formation on the Mechanical Properties of Bilayer Graphene: A Comparative Analysis

Lattice Thermal Conductivity of Mg3(Bi,Sb)2 Nanocomposites: A First-Principles Study

Size- and Temperature-Dependent Thermal Transport Across a Cu−Diamond Interface: Non-Equilibrium Molecular Dynamics Simulations

Microstructure evolution in Si + ion irradiated and annealed Ti 3 SiC 2 MAX phase

Concurrence of auxetic effect and topological phase transition in a 2D phosphorous nitride

Correction: First-principles insights into hydrogen trapping in interstitial-vacancy complexes in vanadium carbide.

Fivefold enhancement of yield and toughness of copper nanowires via coating carbon nanotubes

Massively Engineering the Wettability of Titanium by Tuning Nanostructures and Roughness via Laser Ablation

A Grain Boundary Regulates the Friction Behaviors between Graphene and a Gold Substrate

Van der Waals Density Functional Theory vdW-DFq for Semihard Materials

Atomistic Study of Mechanical Behaviors of Carbon Honeycombs

Graphene Surface Reinforcement of Iron

Atomic Structure and Mechanical Properties of Twisted Bilayer Graphene

Shockwave generates < 100 > dislocation loops in bcc iron

A Review of Current Development of Graphene Mechanics

Strain-induced dimensional phase change of graphene-like boron nitride monolayers

Giant Thermal Expansion in 2D and 3D Cellular Materials

Theoretical prediction of a graphene-like structure of indium nitride: A promising excellent material for optoelectronics

The normal-auxeticity mechanical phase transition in graphene

Athermal repair of nanoscale defects in optical materials using a femtosecond laser

Distinctive nanofriction of graphene coated copper foil

A highly efficient, stable, durable, and recyclable filter fabricated by femtosecond laser drilling of a titanium foil for oil-water separation

A first-principles study of the avalanche pressure of alpha zirconium

A first-principles study of the mechanical properties of AlN with Raman verification

Temperature dependence of Raman spectra of graphene on copper foil substrate

Properties of AlN film grown on Si (111)