scholarly journals Cu-Au, Ag-Au, Cu-Ag, and Ni-Au intermetallics: First-principles study of temperature-composition phase diagrams and structures

1998 ◽  
Vol 57 (11) ◽  
pp. 6427-6443 ◽  
Author(s):  
V. Ozoliņš ◽  
C. Wolverton ◽  
Alex Zunger
Keyword(s):  
Phase Diagrams ◽  
First Principles ◽  
First Principles Study

Energetic and electronic properties of CsPbBr3 surfaces: a first-principles study

2021 ◽  
Vol 23 (12) ◽  
pp. 7145-7152
Author(s):  
Yi Yang ◽  
Chunju Hou ◽  
Tong-Xiang Liang
Keyword(s):  
Electronic Properties ◽  
Phase Diagrams ◽  
First Principles ◽  
Electronic Structures ◽  
First Principles Study ◽  
The Stability

The stability phase diagrams of CsPbBr3 (100), (110) and (111) surfaces were calculated. The origin of the stability was elucidated by electronic structures.

First-principles study of the surface phase diagrams of GaN(0001) and (000−1) under oxide vapor phase epitaxy growth conditions

2017 ◽  
Vol 254 (8) ◽  
pp. 1600706 ◽  
Author(s):  
Takahiro Kawamura ◽  
Akira Kitamoto ◽  
Mamoru Imade ◽  
Masashi Yoshimura ◽  
Yusuke Mori ◽  
...  
Keyword(s):  
Phase Diagrams ◽  
Vapor Phase ◽  
First Principles ◽  
Growth Conditions ◽  
Vapor Phase Epitaxy ◽  
Surface Phase ◽  
First Principles Study ◽  
Oxide Vapor

First-principles study of the binary intermetallics in the Au–Rb system

2014 ◽  
Vol 28 (14) ◽  
pp. 1450112
Author(s):  
Achraf Benmechri ◽  
Yassine Djaballah ◽  
Ahmed Said Amer ◽  
Aissa Belgacem-Bouzida ◽  
Hichem Bouderba
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
Phase Diagrams ◽  
Ground State ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
First Principles Study ◽  
Projector Augmented Wave

First-principles calculations within density functional theory (DFT) with the projector augmented wave (PAW) technique were used to investigate the stabilities of intermetallics in the Au – Rb system at 0 K. Four intermetallics: Au 7 Rb 3, Au 3 Rb 2, Au 5 Rb and AuRb were investigated in their observed experimental structures. The Au 2 Rb compound, reported in the Au – Rb phase diagrams without specifying explicitly its structure, was also investigated by inspecting several hypothetical structures. A suspect compound ( AuRb 2) was also investigated. Results show that: (i) The Au 3 Rb 2 and Au 7 Rb 3 compounds, which were never reported in any Au – Rb phase diagram, are stable at 0 K. (ii) The Au 2 Rb compound is not a ground state for all the tested structures. (iii) Stability of the Au 5 Rb and AuRb compounds was confirmed. (iv) The new compound AuRb 2, not yet reported experimentally, is found mechanically stable at 0 K.

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
Author(s):  
Rajmohan Muthaiah ◽  
Jivtesh Garg
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
High Thermal Conductivity ◽  
Biaxial Strain ◽  
Length Scales ◽  
First Principles Study ◽  
Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

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