Point defects in uranium dioxide: Ab initio pseudopotential approach in the generalized gradient approximation

2005 ◽  
Vol 347 (1-2) ◽  
pp. 44-51 ◽  
Author(s):  
Michel Freyss ◽  
Thierry Petit ◽  
Jean-Paul Crocombette
Keyword(s):  
Ab Initio ◽  
Point Defects ◽  
Uranium Dioxide ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Pseudopotential Approach

Effect of Chromium and Vanadium on Nanolayered Ternary Carbides: AB Initio Study

2009 ◽  
Vol 609 ◽  
pp. 239-242
Author(s):  
A.E. Merad ◽  
M.B. Kanoun
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Ab Initio ◽  
Structural Parameters ◽  
Ab Initio Study ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Full Relaxation ◽  
Relaxation Procedure ◽  
Ternary Carbides

The Cr2AlC and V2AlC nanolayered ternary carbides are studied by performing APW-lo ab initio total energy calculations within the recent Wu-Cohen generalized gradient approximation GGA. Using full relaxation procedure of the volume and the atomic positions we obtained the structural parameters and electronic structure of the optimization hexagonal. Results were compared with the experimental ones. Interesting features are deduced. In fact, we have shown why these materials are conductors.

PSEUDOPOTENTIAL INVESTIGATION OF ELECTRONIC PROPERTIES OF C54- AND C49-TiSi2

2006 ◽  
Vol 20 (07) ◽  
pp. 343-351 ◽  
Author(s):  
TAO WANG ◽  
JI-AN CHEN ◽  
XING LING ◽  
YONG-BING DAI ◽  
QING-YUAN DAI
Keyword(s):  
Solid State ◽  
Plane Wave ◽  
Ab Initio ◽  
Electronic Properties ◽  
Solid State Reaction ◽  
Growth Stage ◽  
Pseudopotential Method ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation

The letter casts some light on the structural, elastic and electronic properties of C49- and C54-TiSi 2, using an ab initio plane-wave ultrasoft pseudopotential method based on generalized gradient approximation (GGA). An intrinsic advantage in the growth stage for C49 phase might explain its kinetically favored phenomena in a solid-state reaction.

scholarly journals Ab initio Study of the Structure, Elastic, and Electronic Properties of Ti3(Al1-nSin)C2 Layered Ternary Compounds

2020 ◽  
Author(s):  
S. Ahams ◽  
A. Shaari ◽  
Rashid Ahmed ◽  
N. Abdul Pattah ◽  
M. Idris ◽  
...  
Keyword(s):  
Ab Initio ◽  
Density Of States ◽  
Mechanical Stability ◽  
Electrical Contact ◽  
Ceramic Materials ◽  
Systematic Investigation ◽  
Max Phase ◽  
Generalized Gradient ◽  
Electronic Band ◽  
Pseudopotential Approach

Abstract The MAX phase materials such as layered ternary carbides that simultaneously exhibit characteristics of metallic and ceramic materials have received substantial interest in recent years. Here, we present a systematic investigation of the electronic, structural stabilities, and elastic properties of Ti3(Al1-nSin)C2 (n = 0,1) MAX phase materials using the ab initio method via a plane-wave pseudopotential approach within generalized-gradient-approximations. The computed electronic band structures and projected density of states show that both Ti3SiC2 and Ti3AlC2 are metallic materials with a high density of states at the Fermi level emanating mainly from Ti-3d. Using the calculated elastic constants, the mechanical stability of the compounds was confirmed following the Born stability criteria for hexagonal structures. The Cauchy pressure and the Pugh’s ratio values establish the brittle nature of the Ti3SiC2 and Ti3AlC2 MAX phase materials. Due to their intriguing physical properties, these materials are expected to be suitable for applications such as thermal shock refractories and electrical contact coatings.

Study of Nickel Segregation at the TiNi-Titanium Oxide Interface

2013 ◽  
Vol 738-739 ◽  
pp. 269-273 ◽  
Author(s):  
Svetlana E. Kulkova ◽  
Alexander V. Bakulin ◽  
Q. M. Hu ◽  
Rui Yang
Keyword(s):  
Point Defects ◽  
Lower Energy ◽  
Oxide Interface ◽  
Generalized Gradient ◽  
Interfacial Layers ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
Projector Augmented Wave ◽  
Ni Clusters ◽  
Formation Energies

Ab-intio investigations of atomic and molecular oxygen on TiNi(110) surface are performed by using the projector augmented wave method with generalized gradient approximation for the exchange-correlation functional. Our results confirm the formation of a Ni-rich interface TiO2(100)/TiNi(110), for which the formation energies (Hf) of point defects at the interfacial layers were estimated. It is shown that Hf of swap Ti-Ni defect has a lower energy than that for the Ni antisites at the interfacial layers. The formation energies of point defects in bulk TiNi, monoclinic TiO, and rutile TiO2 are also calculated. Our results demonstrate that Hf of Ni-antisites in TiO is twice less than that in TiO2. The formation of small Ni clusters is also discussed.

Physical properties of ternary silicide superconductors Li2XSi3 (X = Rh, Os): An ab initio study

2017 ◽  
Vol 31 (20) ◽  
pp. 1750135 ◽  
Author(s):  
M. A. Alam ◽  
M. A. K. Zilani ◽  
F. Parvin ◽  
M. A. Hadi
Keyword(s):  
Physical Properties ◽  
Ab Initio ◽  
Ab Initio Method ◽  
Generalized Gradient ◽  
Electronic Band ◽  
Generalized Gradient Approximation ◽  
Bonding Properties ◽  
First Time ◽  
Electronic Band Structures ◽  
Ternary Silicide

An ab initio method, based on the plane wave pseudopotential and the generalized gradient approximation (GGA), is performed to investigate the physical properties such as structural, elastic, electronic and bonding properties of newly synthesized Li2RhSi3 and predicted Li2OsSi3 ternary silicide superconductors for the first time. Both of these compounds are mechanically stable and are brittle in nature. They also have good machinability. Electronic band structures reveal that these compounds have metallic characteristics. They possess complex bonding nature (metallic, covalent and ionic). According to theoretical Vickers hardness, Li2RhSi3 is softer than Li2OsSi3.

Structural, mechanical, thermodynamic and electronic properties of AgIn2 and Ag3In intermetallic compounds: ab initio investigation

RSC Advances ◽  
2015 ◽  
Vol 5 (86) ◽  
pp. 70609-70618 ◽  
Author(s):  
Ching-Feng Yu ◽  
Hsien-Chie Cheng ◽  
Wen-Hwa Chen
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Intermetallic Compounds ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation

The structural, mechanical, thermodynamic and electronic properties of two Ag–In phase crystals, i.e., AgIn2 and Ag3In intermetallic compounds (IMCs), are explored using ab initio calculations within the generalized gradient approximation.

MAGNETIZATION OF BERYLLIUM MONOXIDE (BeO) WITHOUT MAGNETIC IMPURITIES: A FIRST-PRINCIPLES STUDY

2008 ◽  
Vol 22 (28) ◽  
pp. 4987-4992 ◽  
Author(s):  
I. R. SHEIN ◽  
M. A. GORBUNIVA ◽  
YU. N. MAKURIN ◽  
V. S. KIIKO ◽  
A. L. IVANOVSKII
Keyword(s):  
Ab Initio ◽  
First Principles ◽  
Magnetic Behavior ◽  
Beryllium Oxide ◽  
Magnetic Impurities ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Half Metal ◽  
Magnetic Insulator ◽  
Beryllium Monoxide

Using the ab initio VASP-PAW method with the generalized gradient approximation, the magnetic behavior of wurtzite-like beryllium oxide ( BeO ) without magnetic impurities has been predicted. Our results indicate the transformation of non-magnetic insulator BeO into magnetic half-metal at the substitution of oxygen atoms by carbon or in the presence of beryllium vacancy.

scholarly journals Ab initio molecular dynamics simulations of liquid water using high quality meta-GGA functionals

2017 ◽  
Vol 8 (5) ◽  
pp. 3554-3565 ◽  
Author(s):  
Luis Ruiz Pestana ◽  
Narbe Mardirossian ◽  
Martin Head-Gordon ◽  
Teresa Head-Gordon
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
Ab Initio Molecular Dynamics ◽  
Ambient Conditions ◽  
Generalized Gradient ◽  
High Quality ◽  
Generalized Gradient Approximation ◽  
Dynamics Simulations

We have used ab initio molecular dynamics (AIMD) to characterize water properties using two meta-generalized gradient approximation (meta-GGA) functionals, M06-L-D3 and B97M-rV, and compared their performance against a standard GGA corrected for dispersion, revPBE-D3, at ambient conditions (298 K, and 1 g cm−3 or 1 atm).

scholarly journals Ab initio study of the structure, elastic, and electronic properties of Ti3(Al1−nSin)C2 layered ternary compounds

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
S. T. Ahams ◽  
A. Shaari ◽  
R. Ahmed ◽  
N. F. Abdul Pattah ◽  
M. C. Idris ◽  
...  
Keyword(s):  
Ab Initio ◽  
Density Of States ◽  
Mechanical Stability ◽  
Electrical Contact ◽  
Ceramic Materials ◽  
Systematic Investigation ◽  
Max Phase ◽  
Generalized Gradient ◽  
Electronic Band ◽  
Pseudopotential Approach

AbstractThe MAX phase materials such as layered ternary carbides that simultaneously exhibit characteristics of metallic and ceramic materials have received substantial interest in recent years. Here, we present a systematic investigation of the electronic, structural stabilities, and elastic properties of Ti3(Al1−nSin)C2 (n = 0,1) MAX phase materials using the ab initio method via a plane-wave pseudopotential approach within generalized-gradient-approximations. The computed electronic band structures and projected density of states show that both Ti3SiC2 and Ti3AlC2 are metallic materials with a high density of states at the Fermi level emanating mainly from Ti-3d. Using the calculated elastic constants, the mechanical stability of the compounds was confirmed following the Born stability criteria for hexagonal structures. The Cauchy pressure and the Pugh’s ratio values establish the brittle nature of the Ti3SiC2 and Ti3AlC2 MAX phase materials. Due to their intriguing physical properties, these materials are expected to be suitable for applications such as thermal shock refractories and electrical contact coatings.

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