Size-dependent strain in fivefold twins of gold

2021 ◽  
Vol 77 (1) ◽  
pp. 93-98
Author(s):  
Hao Wu ◽  
Rong Yu ◽  
Jing Zhu ◽  
Wei Chen ◽  
Yadong Li ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
First Principles ◽  
First Principles Calculations ◽  
Geometrical Constraint ◽  
Size Dependent ◽  
Transmission Electron ◽  
Dependent Strain ◽  
Low Dimensional ◽  
Low Dimensional Materials ◽  
Aberration Corrected

Multiple twinned structures are common in low-dimensional materials. They are intrinsically strained due to the geometrical constraint imposed by the non-crystallographic fivefold symmetry. In this study, the strain distributions in sub-10 nm fivefold twins of gold have been analyzed by combining aberration-corrected transmission electron microscopy and first-principles calculations. Bending of atomic planes has been measured by both experiments and calculations, and its contribution to the filling of the angular gap was shown to be size-dependent.

Defect structures of the Cr2O3(11-20) surface: Effect of electron beam irradiation

2021 ◽  
Author(s):  
Wandong Xing ◽  
Haozhi Sha ◽  
Fanyan Meng ◽  
Rong Yu
Keyword(s):  
Electron Microscopy ◽  
First Principles ◽  
Electron Beam Irradiation ◽  
Surface Effect ◽  
Defect Structures ◽  
First Principles Calculations ◽  
Beam Irradiation ◽  
Atomic Structures ◽  
Transmission Electron ◽  
Aberration Corrected

We have revealed the atomic structures and stability of the (11-20) surface of single crystal Cr2O3 combining aberration corrected transmission electron microscopy and first-principles calculations. It is found that the...

Quantum effect enhanced magnetism of C-doped phosphorene nanoribbons: first-principles calculations

2017 ◽  
Vol 19 (41) ◽  
pp. 28354-28359 ◽  
Author(s):  
Xiaolin Cai ◽  
Chunyao Niu ◽  
Yuan-Yao He ◽  
Jianjun Wang ◽  
Zhili Zhu ◽  
...  
Keyword(s):  
First Principles ◽  
Quantum Effect ◽  
First Principles Calculations ◽  
Practical Applications ◽  
Low Dimensional ◽  
Low Dimensional Materials

Manipulating magnetism of low-dimensional materials is of great importance for their practical applications.

A novel design of SiH/CeO2(111) van der Waals type-II heterojunction for water splitting

2021 ◽  
Author(s):  
Jian Zeng ◽  
Liang Xu ◽  
Xin Luo ◽  
Bojun Peng ◽  
Zongle Ma ◽  
...  
Keyword(s):  
Water Splitting ◽  
First Principles ◽  
Type Ii ◽  
First Principles Calculations ◽  
High Efficient ◽  
Efficient Type ◽  
Low Dimensional ◽  
Low Dimensional Materials ◽  
Splitting Water ◽  
Novel Design

Searching economical low-dimensional materials to construct the high-efficient type-II heterojunction photocatalyst for splitting water into hydrogen is very strategic. In this study, using the first-principles calculations, we construct a novel...

{111}-specific twinning structures in nonstoichiometric ZrC0.6with ordered carbon vacancies

2012 ◽  
Vol 46 (1) ◽  
pp. 43-47 ◽  
Author(s):  
Wentao Hu ◽  
Shaocun Liu ◽  
Bin Wen ◽  
Jianyong Xiang ◽  
Fusheng Wen ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
Transmission Electron Microscopy ◽  
Electron Diffraction ◽  
Interfacial Energy ◽  
First Principles ◽  
Great Reduction ◽  
Stacking Fault ◽  
First Principles Calculations ◽  
Selected Area Electron Diffraction ◽  
Transmission Electron

Twinning structures in ordered nonstoichiometric ZrC0.6have been investigated experimentally and theoretically.Viatransmission electron microscopy and selected area electron diffraction measurements, {111}-specific twins have been observed. Interestingly, two special types of twinning interfaces,i.e.(111)Cand (111)Zrinterfaces, are recognized to be formed as a result of the presence of ordered carbon vacancies. In contrast to the high stacking fault energy for twinning formation in stoichiometric ZrC, first-principles calculations indicate that the presence of ordered carbon vacancies leads to a great reduction in the twinning interfacial energy, thus favouring the stabilization of twinning structures in the ordered ZrC0.6.

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