First principles investigation of the surface stability and equilibrium morphology of MoO3

2019 ◽  
Vol 467-468 ◽  
pp. 753-759 ◽  
Author(s):  
S.P. Sun ◽  
J.L. Zhu ◽  
S. Gu ◽  
X.P. Li ◽  
W.N. Lei ◽  
...  
Keyword(s):  
First Principles ◽  
Surface Stability ◽  
Equilibrium Morphology

First principles study of surface stability and segregation of PdRuRh ternary metal alloy system

2018 ◽  
Vol 671 ◽  
pp. 51-59 ◽  
Author(s):  
Susan Meñez Aspera ◽  
Ryan Lacdao Arevalo ◽  
Hiroshi Nakanishi ◽  
Hideaki Kasai
Keyword(s):  
First Principles ◽  
Alloy System ◽  
Metal Alloy ◽  
Surface Stability ◽  
First Principles Study ◽  
Ternary Metal

Surface stability and electronic structure of hydrogen- and fluorine-terminated diamond surfaces: A first-principles investigation

2009 ◽  
Vol 24 (8) ◽  
pp. 2461-2470 ◽  
Author(s):  
Fatih G. Sen ◽  
Yue Qi ◽  
Ahmet T. Alpas
Keyword(s):  
First Principles ◽  
Negative Charge ◽  
Close Packing ◽  
Diamond Surface ◽  
First Principles Calculations ◽  
Surface Phase ◽  
Surface Stability ◽  
Diamond Surfaces ◽  
Bonding Structure ◽  
The Stability

The effect of fluorine termination on the stability and bonding structure of diamond (111) surfaces were studied using first-principles calculations and compared with hydrogen termination by creating mixed F- and H-containing diamond surfaces. Surface F atoms, similar to H, formed sp3-type bonding with C atoms, which resulted in a more stable 1 × 1 configuration. The surface phase diagram built showed that the F-terminated surface was more stable in a larger-phase space than H termination, because of the formation of strong ionic C–F bonds and the development of attractive forces between F atoms, resulting in close packing of large F atoms. Hence, the F-terminated diamond surface was more chemically inert. A large repulsive force was required to bring two F-terminated surfaces together, because of the negative charge on F atoms, resulting in reduced adhesion tendency between two F-terminated diamond surfaces compared with H-terminated surfaces.

Hydroxylation-induced surface stability of AnO2 (An=U, Np, Pu) from first-principles

2013 ◽  
Vol 608 ◽  
pp. 180-187 ◽  
Author(s):  
Zs. Rák ◽  
R.C. Ewing ◽  
U. Becker
Keyword(s):  
First Principles ◽  
Surface Stability

First-Principles Thermodynamics Study of Spinel MgAl2O4 Surface Stability

2016 ◽  
Vol 120 (34) ◽  
pp. 19087-19096 ◽  
Author(s):  
Qiuxia Cai ◽  
Jian-guo Wang ◽  
Yong Wang ◽  
Donghai Mei
Keyword(s):  
First Principles ◽  
Surface Stability ◽  
Spinel Mgal2o4

Surface stabilities and NO oxidation kinetics on hexagonal-phase LaCoO3 facets: a first-principles study

2014 ◽  
Vol 4 (10) ◽  
pp. 3687-3696 ◽  
Author(s):  
Xiao Liu ◽  
Zhengzheng Chen ◽  
Yanwei Wen ◽  
Rong Chen ◽  
Bin Shan
Keyword(s):  
First Principles ◽  
Oxidation Kinetics ◽  
Hexagonal Phase ◽  
No Oxidation ◽  
Surface Stability ◽  
First Principles Study

The surface stability of hexagonal-phase LaCoO3 has been studied and the LaO3-terminated surface is catalytically most active towards NO oxidation.

Strategy to enhance intrinsic ductility and surface stability of Mg-Zn-R (R = La to Sm) alloys from a first-principles study

2019 ◽  
Vol 165 ◽  
pp. 96-100
Author(s):  
Fen Yao ◽  
Lifang Zhang ◽  
Junling Meng ◽  
Xiaojuan Liu ◽  
Jian Meng ◽  
...  
Keyword(s):  
First Principles ◽  
Surface Stability ◽  
First Principles Study

scholarly journals First-principles study on surface stability and interface magnetic properties of SmFe12

2020 ◽  
Vol 13 (4) ◽  
pp. 045502 ◽  
Author(s):  
Yuta Ainai ◽  
Tomoharu Shiozawa ◽  
Yasutomi Tatetsu ◽  
Yoshihiro Gohda
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
Surface Stability ◽  
First Principles Study
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