scholarly journals ELASTIC PROPERTIES OF TRANSITION METAL DIOXIDES: XO2 (X = Ru, Rh, Os, andIr)

2008 ◽  
Vol 19 (08) ◽  
pp. 1269-1275 ◽  
Author(s):  
YANLING LI ◽  
ZHI ZENG
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Shear Modulus ◽  
Elastic Properties ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Debye Temperatures ◽  
Metal Dioxides

The elastic properties of rutile transition metal dioxides XO2 ( X = Ru , Rh , Os , and Ir ) are investigated using first-principles calculations based on density functional theory. Elastic constants, bulk modulus, shear modulus, and Young's modulus as well as Possion ratio are given. OsO 2 and IrO 2 show strong incompressibility. The hardness estimated for these dioxides shows that they are not superhard solids. The obtained Debye temperatures are comparative to those of transition metal dinitrides or diborides.

scholarly journals First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium inα-Zirconium

2014 ◽  
Vol 2014 ◽  
pp. 1-8 ◽  
Author(s):  
Jian Zheng ◽  
Huijun Zhang ◽  
Xiaosong Zhou ◽  
Jianhua Liang ◽  
Liusi Sheng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Elastic Properties ◽  
Density Of States ◽  
First Principles ◽  
Octahedral Site ◽  
Density Functional ◽  
Formation Energy ◽  
Interstitial Site ◽  
First Principles Calculations ◽  
Functional Theory

First-principles calculations within density functional theory have been performed to investigate the behaviors of helium inα-zirconium. The most favorable interstitial site for He inα-Zr is not an ordinary tetrahedral or octahedral site, but a basal octahedral site with a formation energy as low as 2.40 eV. The formation energy reduces to 1.25 eV in the presence of preexisting vacancies. The analysis on the density of states and the charge density has been carried out. In addition, the influences of He and small He-V complexes on the elastic properties have been studied. The He-V complexes have been found to greatly affect the elastic properties compared with He alone.

Site Preference and Elastic Properties of 3d Transition Metals Alloying Addition in Ductility YAg Alloys

2012 ◽  
Vol 535-537 ◽  
pp. 1000-1004
Author(s):  
Yu Rong Wu ◽  
Wang Yu Hu ◽  
Long Shan Xu
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Transition Metals ◽  
Elastic Properties ◽  
Elastic Constants ◽  
First Principles ◽  
Density Functional ◽  
Alloying Elements ◽  
Site Preference ◽  
Functional Theory

First-principles supercell calculations based on density functional theory were performed to study the site preference behavior and elastic properties of 3d (Ti-Cu) transition-metal elements in B2 ductility YAg alloy. It is found that Ti occupies the Y sublattice, while V, Cr, Co, Fe, Ni and Cu tend to substitute for Ag site. All alloying elements can decrease the lattice parameters of Y8Ag8, among which Y7Ag8Ti shows the largest change. Furthermore, the calculated elastic constants show that Cr, Fe, Co and Cu can improve the ductility of YAg alloy, and Y8Ag7Fe presents the most ductility among these alloy, while Ti and Ni alloying elements reduce the ductility of YAg alloy, especially, V transforms ductile into brittle for YAg alloy. In addition, both V and Ni can increase the hardness of YAg alloy, and Y8Ag7V is harder than Y8Ag7Ni.

Hybridization induced metallic and magnetic edge states in noble transition-metal-dichalcogenides of PtX2 (X = S, Se) nanoribbons

2018 ◽  
Vol 20 (33) ◽  
pp. 21441-21446 ◽  
Author(s):  
Shan Liu ◽  
Ziran Liu
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Edge States ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Metal Dichalcogenides

In the present work, a nanoribbon with two parallel metallic and magnetic edges was designed from a noble TMD 1T-PtX2 (X = S, Se) by employing first-principles calculations based on density functional theory (DFT).

Site Preference and Elastic Properties of 5d Transition Metals in Ductility YAg Alloys

2012 ◽  
Vol 472-475 ◽  
pp. 1397-1401
Author(s):  
Yu Rong Wu ◽  
Wang Yu Hu ◽  
Long Shan Xu
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Transition Metals ◽  
Elastic Properties ◽  
Elastic Constants ◽  
First Principles ◽  
Density Functional ◽  
Site Preference ◽  
Alloying Element ◽  
Functional Theory

First-principles supercell calculations, which are based on density functional theory, were performed to study the site preference behavior and elastic properties of 5d (Hf-Au) transition-metal elements in B2 ductility YAg alloy. It is found that all alloying elements Hf, Ta, W, Re, Os, Ir, Pt and Au occupy the Y sub-lattice. Micro-alloying transition metals W, Re, Os, Ir and Pt decrease the lattice parameters of Y8Ag8 except Hf, Ta and Au, among which Y8Ag7Hf shows the largest variance. Furthermore, the calculated elastic constants show that Hf, Ta, W, Re, Os, Pt and Au improve the ductility of YAg alloy, and Y8Ag7Hf presents the most ductility among these alloy, while Ir transforms ductile into brittle for YAg alloy. In addition, Os alloying element increases the hardness of YAg alloy.

Tuning the electronic and optical properties of phosphorene by transition-metal and nonmetallic atom co-doping

RSC Advances ◽  
2016 ◽  
Vol 6 (13) ◽  
pp. 10919-10929 ◽  
Author(s):  
Long-Juan Kong ◽  
Guang-Hua Liu ◽  
Yu-Jun Zhang
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Transition Metal ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Co Doping ◽  
Co Doped

The electronic and optical properties of phosphorene co-doped with vanadium and non-metallic atoms (B, C, N and O) are investigated by employing first-principles calculations based on density functional theory.

scholarly journals Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

2021 ◽  
Author(s):  
H. R. Mahida ◽  
Deobrat Singh ◽  
Yogesh Sonvane ◽  
Sanjeev K. Gupta ◽  
P. B. Thakor ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Density Functional ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

Oxygen-evolution reactions (OER) on transition-metal-doped Fe3Co(PO4)4 iron-phosphate surfaces: a first-principles study

2021 ◽  
Author(s):  
Yogeshwaran Krishnan ◽  
Sateesh Bandaru ◽  
Niall J. English
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Evolution ◽  
First Principles ◽  
Density Functional ◽  
Iron Phosphate ◽  
Functional Theory ◽  
First Principles Study ◽  
Metal Doped ◽  
Catalyst Surfaces

A series of transition-metal-doped Fe1−xMxCo(PO4)4(010) and Fe3Co1−xMx(PO4)4(010) electro-catalyst surfaces (with M = Mn, Os, Ru, Rh and Ir) have been modelled via density-functional theory (DFT) to gauge their oxygen-evolution reactions (OER).

Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

2017 ◽  
Vol 19 (5) ◽  
pp. 3679-3687 ◽  
Author(s):  
Tao Yang ◽  
Masahiro Ehara
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

Computational investigation of NH3 adsorption and dehydrogenation on a W-modified Fe(111) surface

2015 ◽  
Vol 17 (45) ◽  
pp. 30598-30605 ◽  
Author(s):  
Ming-Kai Hsiao ◽  
Chia-Hao Su ◽  
Ching-Yang Liu ◽  
Hui-Lung Chen
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Computational Investigation ◽  
Functional Theory ◽  
Nh3 Adsorption ◽  
Tungsten Metal

We employed monolayer tungsten metal to modify the Fe(111) surface, denoted as W@Fe(111), and calculated the adsorption and dehydrogenation behaviors of NH3 on W@Fe(111) surface via first-principles calculations based on density functional theory (DFT).

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