scholarly journals First Principles Study of Bonding Mechanisms at the TiAl/TiO2 Interface

Metals ◽  
2020 ◽  
Vol 10 (10) ◽  
pp. 1298
Author(s):  
Alexander V. Bakulin ◽  
Sergey S. Kulkov ◽  
Svetlana E. Kulkova ◽  
Stephen Hocker ◽  
Siegfried Schmauder
Keyword(s):  
Chemical Bonding ◽  
First Principles ◽  
Interfacial Layer ◽  
Wave Method ◽  
Adhesion Properties ◽  
Work Of Separation ◽  
Contact Configuration ◽  
Bonding Mechanisms ◽  
Projector Augmented Wave ◽  
Layer Composition

The adhesion properties of the TiAl/TiO2 interface are estimated in dependence on interfacial layer composition and contact configuration using the projector augmented wave method. It is shown that a higher value of the work of separation is obtained at the interface between the Ti-terminated TiAl(110) surface and the TiO2(110)O one than at that with the Al-terminated alloy. An analysis of structural and electronic factors dominating the chemical bonding at the interfaces is carried out. It is shown that low bond densities are responsible for low adhesion at both considered interfaces, which may affect the spallation of oxide scale from the TiAl matrix.

First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View

2012 ◽  
Vol 112 (11) ◽  
pp. 5733-5779 ◽  
Author(s):  
Christian Bonhomme ◽  
Christel Gervais ◽  
Florence Babonneau ◽  
Cristina Coelho ◽  
Frédérique Pourpoint ◽  
...  
Keyword(s):  
First Principles ◽  
Point Of View ◽  
First Principles Calculation ◽  
Wave Method ◽  
Nmr Parameters ◽  
Projector Augmented Wave

Dynamical Simulations of Dry Oxidation and NO Annealing of SiO2/4H-SiC Interface on C-Face at 1500K: From First Principles

2010 ◽  
Vol 645-648 ◽  
pp. 483-486
Author(s):  
Toshiharu Ohnuma ◽  
Atsumi Miyashita ◽  
Masahito Yoshikawa ◽  
Hidekazu Tsuchida
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Oxidation Process ◽  
Plane Waves ◽  
Atomic Layer ◽  
Wave Method ◽  
Slab Model ◽  
Dry Oxidation ◽  
Dynamical Simulations ◽  
Projector Augmented Wave

We perform dynamical simulations of dry oxidation and NO annealing of the SiO2/4H-SiC C-face interface at 1500K using first-principles molecular dynamics based on plane waves, supercells, and the projector-augmented wave method. The slab model is used for the simulation. In the dry oxidation simulation, O atoms oxidize not only the C atoms at the SiC interface but also second-atomic-layer Si atoms in the SiC layer. Bilayer oxidation occurs in the oxidation process. The formation of C clusters that grow in the c-axis direction is observed. In the simulation of NO annealing, N atoms passivate interface C atoms. The density of N atoms saturates, then N atoms desorb as N2 molecules. CN molecules are formed by the abstraction of C atoms by the N atoms, and the CN molecules readily react at the interface. The formation of a Si3N structure is also observed.

Dynamical Simulation of SiO2/4H-SiC Interface on C-Face Oxidation Process: From First Principles

2008 ◽  
Vol 600-603 ◽  
pp. 591-596 ◽  
Author(s):  
Toshiharu Ohnuma ◽  
Atsumi Miyashita ◽  
Misako Iwasawa ◽  
Masahito Yoshikawa ◽  
Hidekazu Tsuchida
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Oxidation Process ◽  
Plane Waves ◽  
Interface Region ◽  
Wave Method ◽  
Slab Model ◽  
Dangling Bonds ◽  
Dynamical Simulation ◽  
Projector Augmented Wave

We perform a dynamical simulation of the SiO2/4H-SiC C-face interface oxidation process at 2500K using first-principles molecular dynamics based on plane waves, supercells, and the projector-augmented wave method. The slab model is used for the simulation. Oxygen molecules are dissociated in the SiO2 layers or by Si atoms at the SiO2 interface. The O atoms of the O2 molecule oxidize the C atoms at the SiC interface and form Si-C-O or CO2-C complexes. COx (x=1 or 2) molecules are desorbed from these complexes by thermal motion. COx molecules diffuse in the SiO2 layers when they do not react with dangling bonds. COx molecule formed during C-face oxidation more easily diffuse than those formed during Si-face oxidation in the interface region.

ChemInform Abstract: First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist′s Point of View

ChemInform ◽  
2013 ◽  
Vol 44 (8) ◽  
pp. no-no
Author(s):  
Christian Bonhomme ◽  
Christel Gervais ◽  
Florence Babonneau ◽  
Cristina Coelho ◽  
Frederique Pourpoint ◽  
...  
Keyword(s):  
First Principles ◽  
Point Of View ◽  
First Principles Calculation ◽  
Wave Method ◽  
Nmr Parameters ◽  
Projector Augmented Wave

Surface Stoichiometry and Oxidation of NiTi

2013 ◽  
Vol 307 ◽  
pp. 387-390
Author(s):  
Jian Xin Zhu ◽  
Da Wei Jin ◽  
Jian Zhang ◽  
Hong Liang Zhao
Keyword(s):  
Shape Memory Alloy ◽  
Shape Memory ◽  
First Principles ◽  
Electronic Structures ◽  
Formation Energy ◽  
Population Analysis ◽  
Niti Shape Memory Alloy ◽  
Wave Method ◽  
Plane Wave Method ◽  
Oxygen Atoms

NiTi shape memory alloy is considered to be the most important shape memory alloys for its salient superelasticity and shape memory effect,which are displayed in martensitic transformations.In this paper, first-principles plane-wave method is utilized to systemically investigate the geometrical and electronic structures of NiTi (100) surface.Calculated the adsorption of oxygen atoms on the Ti/ NITI different location .The formation energy, Millikan population analysis results show that the Oxygen atoms easy to be adsorbed on the surface of Ti end surface,formation of TiO2.

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