Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations

2011 ◽  
Vol 133 (1) ◽  
pp. 158-163 ◽  
Author(s):  
Ohad Levy ◽  
Michal Jahnátek ◽  
Roman V. Chepulskii ◽  
Gus L. W. Hart ◽  
Stefano Curtarolo
Keyword(s):  
First Principles ◽  
Binary Alloys ◽  
First Principles Calculations ◽  
Ordered Structures

Extension of a New Semiempirical Method (BFS) and the Study of Ground State Properties of Binary Alloys

1992 ◽  
Vol 291 ◽  
Author(s):  
Guillermo Bozzolo ◽  
John Ferrante
Keyword(s):  
Ground State ◽  
First Principles ◽  
Binary Alloys ◽  
Local Environment ◽  
Semiempirical Method ◽  
First Principles Calculations ◽  
Ordered Structures ◽  
Ground State Properties ◽  
Ordered Alloys ◽  
Binary Compounds

ABSTRACTWe extend the method of Bozzolo, Ferrante and Smith (BFS) for the study of alloy energetics to include a description of the local environment in specific ordered structures. The concept of bond-diagrams is introduced and applied to fcc binary compounds. A simple example of the parameterization of the bond-diagrams is done with reference to available first-principles calculations of Ni-Pt ordered alloys.

First Principles Calculations of Transition Metal Binary Alloys: Phase Stability and Surface Effects

2017 ◽  
Vol 46 (6) ◽  
pp. 3776-3783 ◽  
Author(s):  
Susan Meñez Aspera ◽  
Ryan Lacdao Arevalo ◽  
Koji Shimizu ◽  
Ryo Kishida ◽  
Kazuki Kojima ◽  
...  
Keyword(s):  
Transition Metal ◽  
Phase Stability ◽  
First Principles ◽  
Binary Alloys ◽  
Surface Effects ◽  
First Principles Calculations

scholarly journals Order and disorder in quaternary atomic laminates from first-principles calculations

2015 ◽  
Vol 17 (47) ◽  
pp. 31810-31821 ◽  
Author(s):  
Martin Dahlqvist ◽  
Johanna Rosen
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Ordered Structures ◽  
Order And Disorder ◽  
The Stability

The stability of chemically ordered and disordered quaternary atomic laminates with highly ordered structures are predicted to be stable at typical synthesis temperatures Tsynthesis for TiM2AlC2 (M = Cr, Mo, W) and Ti2M2AlC3 (M = Mo, W) when Tsynthesis < Tdisorder.

First-principles calculations of the β′-Mg7Gd precipitate in Mg-Gd binary alloys

2011 ◽  
Vol 56 (11) ◽  
pp. 1142-1146 ◽  
Author(s):  
Lei Gao ◽  
Jian Zhou ◽  
ZhiMei Sun ◽  
RongShi Chen ◽  
EnHou Han
Keyword(s):  
First Principles ◽  
Binary Alloys ◽  
First Principles Calculations

Novel compounds of cerium binary alloys from high-throughput first-principles calculations

2018 ◽  
Vol 123 (23) ◽  
pp. 235102 ◽  
Author(s):  
Xiaorui Sun ◽  
Yawei Lei ◽  
Rulong Zhou ◽  
Bo Zhang
Keyword(s):  
High Throughput ◽  
First Principles ◽  
Binary Alloys ◽  
First Principles Calculations

Two types of B-site ordered structures of the double perovskite Y2CrMnO6: experimental identification and first-principles study

2018 ◽  
Vol 5 (1) ◽  
pp. 217-224 ◽  
Author(s):  
Weipeng Wang ◽  
Fuyang Liu ◽  
Xuejing Zhang ◽  
Xi Shen ◽  
Yuan Yao ◽  
...  
Keyword(s):  
Rock Salt ◽  
First Principles ◽  
Double Perovskite ◽  
First Principles Calculations ◽  
Ordered Structures ◽  
Experimental Identification ◽  
First Principles Study ◽  
Image Simulations

From the ABF images, first-principles calculations and image simulations, we conclude that Y2CrMnO6 has rock-salt ordered and layer ordered structures.

scholarly journals Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations

2011 ◽  
Vol 84 (21) ◽  
Author(s):  
Michal Jahnátek ◽  
Ohad Levy ◽  
Gus L. W. Hart ◽  
Lance J. Nelson ◽  
Roman V. Chepulskii ◽  
...  
Keyword(s):  
High Throughput ◽  
First Principles ◽  
Binary Alloys ◽  
First Principles Calculations ◽  
Ordered Phases

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

To Bend or Not to Bend, the Dilemma of Multiple Bonds

2019 ◽  
Author(s):  
Michele Pizzocchero ◽  
Matteo Bonfanti ◽  
Rocco Martinazzo
Keyword(s):  
First Principles ◽  
2D Materials ◽  
Main Group ◽  
First Principles Calculations ◽  
Group 14 ◽  
Multiple Bonds ◽  
Main Group Elements ◽  
Structural Distortions

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

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