scholarly journals Effect of Cr on electronic and mechanical properties of TiS2 compound: A first-principles study

2019 ◽  
Vol 17 (4) ◽  
Author(s):  
Ashish Pathak
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
Theoretical Data ◽  
Hexagonal Structure ◽  
Compound A ◽  
Plane Wave Method ◽  
Spin Polarized ◽  
Metallic Bonding ◽  
Directional Bonding ◽  
Pseudo Potential

The electronic structural and mechanical properties for hexagonal structure  of unpolarized TiS2Cr and spin-polarized TiS2Cr compounds have been studied using first principles pseudo potential plane wave method. The equilibrium lattice constant values of unpolarized TiS2 and TiS2Cr compounds are in agreement with the available theoretical data. The unpolarized TiS2 and TiS2Cr compounds display metallic bonding whereas spin-polarized TiS2Cr shows directional bonding. Based on shear to bulk modulus (G/B) ratios, the unpolarized TiS2 and TiS2Cr compounds are associated with ductile behaviour whereas spin-polarized TiS2Cr compound shows brittle nature. The Debye temperature ( ) is higher for spin-polarized TiS2Cr.

The Effect of Cr Addition on the Microstructure of TiNi: First-Principles Calculations

2014 ◽  
Vol 881-883 ◽  
pp. 1351-1354
Author(s):  
Wei Bing Zhang ◽  
Kai Long ◽  
Xiao Cheng
Keyword(s):  
Binding Energy ◽  
Plane Wave ◽  
First Principles ◽  
Niti Alloy ◽  
Formation Enthalpy ◽  
Wave Method ◽  
First Principles Calculations ◽  
Plane Wave Method ◽  
Cr Addition ◽  
Pseudo Potential

Based on the first-principles pseudo-potential plane wave method, the effect of Cr addition on the microstructure of NiTi alloys are characterized and assessed with the formation enthalpy (ΔH), binding energy (ΔE) and density of states (DOS) distribution of NiTi (Cr) crystals. The results show that the binding energy of NiTi (CrNi) is slightly smaller than that of NiTi (CrTi), but the formation enthalpy of NiTi (CrTi) is much smaller than that of NiTi (CrNi).So the Ms of NiTi alloy could be decreased by the addition of ratio for Ni/Ti. And the electronic microstucture of NiTi (CrNi) alloy are also illustrated clearly.

Structural, Electronic, Elastic and Mechanical Properties of ScNi, ScPd and ScPt: A FP-LAPW Study

2014 ◽  
Vol 1047 ◽  
pp. 27-34 ◽  
Author(s):  
Bushra Fatima ◽  
Sunil Singh Chouhan ◽  
Nikita Acharya ◽  
S.P. Sanyal
Keyword(s):  
Mechanical Properties ◽  
Band Structure ◽  
Bulk Modulus ◽  
Ground State ◽  
First Principles ◽  
First Principles Calculations ◽  
Fermi Surfaces ◽  
First Order ◽  
Cauchy Pressure ◽  
Metallic Bonding

Systematic first principles calculations have been carried out to study the structural, electronic, elastic and mechanical properties of ScNi, ScPd and ScPt using FP-LAPW method within GGA. The ground state properties such as lattice constant, bulk modulus and first order pressure derivates of bulk modulus, were evaluated. The electronic and bonding patterns of these compounds have been analysed quantitatively from band structure and Fermi surfaces. It is clear from band structures that these compounds are metallic in nature. Ductility for these compounds is analysed by using Pugh’s criteria, Cauchy pressure (C12–C44) and Frantsevich rule. Amongst all these Sc compounds, ScNi is found to be most ductile due to the presence of strong metallic bonding.

STRUCTURAL, ELASTIC AND MECHANICAL PROPERTIES OF TMN (TM = Ti, V, Cr): A DFT STUDY

2013 ◽  
Vol 27 (22) ◽  
pp. 1350158 ◽  
Author(s):  
ZHAO-YONG JIAO ◽  
YI-JUN NIU ◽  
SHU-HONG MA ◽  
XIAO-FEN HUANG
Keyword(s):  
Mechanical Properties ◽  
Transition Metal ◽  
First Principles ◽  
High Hardness ◽  
First Principles Calculation ◽  
Dft Study ◽  
Metal Nitrides ◽  
Transition Metal Nitrides ◽  
Metallic Bonding

Mechanical properties and the effect of metallic bonding on the hardness of transition-metal nitrides ( TiN , VN and CrN ) compounds are studied using the first-principles calculation. Present results show that these transition-metal nitrides are mechanically stable and the VN and CrN are ductile, whereas TiN is predicted to be brittle. Moreover, it is found that the high hardness of TiN , VN and CrN exhibits a remarkable decrease with transition-metal changed from Ti to Cr , and the metallic d–d interactions play important roles on determining the hardness of transition-metal nitrides.

Sp2 Hybridization Effects on Friction of Diamond-Like Carbon Film (110) Surfaces Studied by First Principles Molecular Dynamics

2011 ◽  
Vol 335-336 ◽  
pp. 1327-1333
Author(s):  
Li Li Wang ◽  
Qiang Wan ◽  
Yong Jian Tang ◽  
Chao Yang Wang
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Carbon Film ◽  
Diamond Like Carbon ◽  
Plane Wave Method ◽  
Diamond Like Carbon Film ◽  
The Difference ◽  
Pseudo Potential ◽  
First Principles Molecular Dynamics

The influence of sp2hybridization on friction and structure of diamond-like carbon (DLC) films was studied by first-principles molecular dynamics. First-principles calculations have been performed using the pseudo-potential plane wave method. Our results show that: 1) The buffer role of sp2-hybridized state carbon between grain boundaries greatly affected the residual stress of DLC film, and hence the friction decreased steadily with the increased in sp2hybridization content. 2) For thinner films, there was very greatly differences in stress between diamond-like carbon film (110) surfaces in <001> and<1-10> directions. The difference in friction force between soft and hard directions was nonexistent, when the sp2-hybridized state carbon atoms increased to 80%, perhaps because the originally hard C-C and C-H bonds changed, and steadily reject interaction was drive break.

First-Principles Study of the Mechanical Properties of Mg-Based Alloys with FCC and Hexagonal Structure

2009 ◽  
Vol 610-613 ◽  
pp. 848-852
Author(s):  
Na Wang ◽  
Wei Yang Yu ◽  
Wei Bing Zhang ◽  
Bi Yu Tang ◽  
Xiao Qin Zeng ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Single Crystal ◽  
Elastic Constants ◽  
First Principles ◽  
Density Functional ◽  
Hexagonal Structure ◽  
Experimental Investigations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Fundamental Mechanism

More and more research has been focused on the improvement of the mechanical properties and the optimal design of the new excellent Mg-based alloys. In spite of many experimental investigations, the theoretical studies of the mechanical properties are very scarce. First-principle calculations of the elastic constants and mechanical properties of typical Mg-based alloys become necessary to understand the fundamental mechanism governing the observed mechanical properties. In this paper, the single-crystal elastic constants Cijs of the typical fcc and hexagonal structured Mg-based alloys (Mg3Zn3Y2 and CaMg2) were calculated, using density functional theory within the generalized gradient approximation. Then the bulk modulus B, shear modulus G, Young’s modulus E, Poisson’s ratio ν and anisotropy value A were derived from single-crystal elastic constants. The mechanical properties such as the ductility and stiffiness of the alloys are analyzed and discussed in comparison with experimental observations.

The structural and mechanical properties of CdN compound: A first principles study

2011 ◽  
Vol 50 (11) ◽  
pp. 3208-3212 ◽  
Author(s):  
E. Ateser ◽  
H. Ozisik ◽  
K. Colakoglu ◽  
E. Deligoz
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
Compound A ◽  
First Principles Study

Atomic structure of interface of intermetallic compound TiAl and nitride Ti2AIN using HREM and image processing

1991 ◽  
Vol 49 ◽  
pp. 570-571
Author(s):  
E. Sukedai ◽  
H. Mabuchi ◽  
H. Hashimoto ◽  
Y. Nakayama
Keyword(s):  
Mechanical Properties ◽  
Image Processing ◽  
Composite Material ◽  
Intermetallic Compound ◽  
Side Surface ◽  
High Resolution Electron Microscopy ◽  
Hexagonal Structure ◽  
Second Phase ◽  
Resolution Electron ◽  
Compound Tial

In order to improve the mechanical properties of an intermetal1ic compound TiAl, a composite material of TiAl involving a second phase Ti2AIN was prepared by a new combustion reaction method. It is found that Ti2AIN (hexagonal structure) is a rod shape as shown in Fig.1 and its side surface is almost parallel to the basal plane, and this composite material has distinguished strength at elevated temperature and considerable toughness at room temperature comparing with TiAl single phase material. Since the property of the interface of composite materials has strong influences to their mechanical properties, the structure of the interface of intermetallic compound and nitride on the areas corresponding to 2, 3 and 4 as shown in Fig.1 was investigated using high resolution electron microscopy and image processing.

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