Effect of Ternary Additions on the Stability of Ordered Phases in Ni-Mo Alloys—Transmission Electron Microscopy Results and First Principles Calculations

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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Structural and Electronic Properties of BaO/MgO(001)-type Interface Studied via Aberration-corrected Transmission Electron Microscopy and First-principles Calculations

Journal of Material Science and Technology ◽

10.1016/j.jmst.2014.09.003 ◽

2015 ◽

Vol 31 (2) ◽

pp. 205-209 ◽

Cited By ~ 1

Author(s):

Lei Deng ◽

Shaobo Mi ◽

Dong Chen ◽

Yuanming Wang ◽

Xiuliang Ma

Keyword(s):

Electron Microscopy ◽

Transmission Electron Microscopy ◽

Electronic Properties ◽

First Principles ◽

First Principles Calculations ◽

Transmission Electron ◽

Structural And Electronic Properties ◽

Aberration Corrected

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Data on atomic structures of precipitates in an Al-Mg-Cu alloy studied by high resolution transmission electron microscopy and first-principles calculations

Data in Brief ◽

10.1016/j.dib.2021.106748 ◽

2021 ◽

Vol 34 ◽

pp. 106748

Author(s):

Xuanliang Chen ◽

Calin D. Marioara ◽

Sigmund J. Andersen ◽

Jesper Friis ◽

Adrian Lervik ◽

...

Keyword(s):

Electron Microscopy ◽

Transmission Electron Microscopy ◽

High Resolution ◽

First Principles ◽

First Principles Calculations ◽

Atomic Structures ◽

Cu Alloy ◽

Transmission Electron

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Layered stacking characteristics of ternary zirconium aluminum carbides

Journal of Materials Research ◽

10.1557/jmr.2007.0409 ◽

2007 ◽

Vol 22 (11) ◽

pp. 3058-3066 ◽

Cited By ~ 17

Author(s):

Z.J. Lin ◽

L.F. He ◽

M.S. Li ◽

J.Y. Wang ◽

Y.C. Zhou

Keyword(s):

Electron Microscopy ◽

Transmission Electron Microscopy ◽

First Principles ◽

Scanning Transmission Electron Microscopy ◽

Structural Information ◽

Atomic Resolution ◽

Layered Crystal ◽

First Principles Calculations ◽

Transmission Electron ◽

Scanning Transmission

Layered stacking characteristics of ternary Zr–Al–C carbides were investigated using scanning transmission electron microscopy (STEM). Three previously unknown compounds, i.e., Zr4Al3C6, Zr5Al6C9, and Zr7Al6C11 were identified. The present study extends the structural information of ternary Zr–Al–C ceramics. The influence of the thickness of the NaCl-type Zr-C slab on the elastic properties of ternary Zr–Al–C ceramics is discussed based on first-principles calculations. In addition, direct atomic-resolution observations illustrate the process for forming the unique layered crystal structures of ternary Zr–Al–C ceramics. These results also provide insights into the formation mechanism of layered ternary Zr–Al–C carbides.

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First-principles calculations on atomic and electronic properties of Si(111)/6H-SiC(0001) heterojunction

Modern Physics Letters B ◽

10.1142/s0217984915501821 ◽

2015 ◽

Vol 29 (29) ◽

pp. 1550182 ◽

Cited By ~ 4

Author(s):

Xiao-Min He ◽

Zhi-Ming Chen ◽

Lei Huang ◽

Lian-Bi Li

Keyword(s):

Electron Microscopy ◽

Transmission Electron Microscopy ◽

Electronic Structure ◽

Electronic Properties ◽

First Principles ◽

Work Of Adhesion ◽

First Principles Calculations ◽

Orientation Relationships ◽

Transmission Electron ◽

Structure And Bonding

Combining advanced transmission electron microscopy with high-precision first-principles calculations, the properties of Si(111)/[Formula: see text]/6H-SiC(0001) (Si-terminated and C-terminated) heterojunction interface, such as work of adhesion, geometry property, electronic structure and bonding nature, are studied. The experiments have demonstrated that interfacial orientation relationships of Si(111)/[Formula: see text]/6H-SiC(0001) heterojunction are [Formula: see text]-[Formula: see text] and Si(111)/6H-SiC(0001). Compared with C-terminated interface, Si-terminated interface has higher adhesion and less relaxation extent.

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