scholarly journals DFT Calculations of the Structural, Mechanical, and Electronic Properties of TiV Alloy Under High Pressure

Symmetry ◽  
2019 ◽  
Vol 11 (8) ◽  
pp. 972 ◽  
Author(s):  
Fang Yu ◽  
Yu Liu
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
Density Functional ◽  
Structural Phase ◽  
Applied Pressure ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Dimensionless Ratio

A calculation program based on the density functional theory (DFT) is applied to study the structural, mechanical, and electronic properties of TiV alloys with symmetric structure under high pressure. We calculate the dimensionless ratio, elastic constants, shear modulus, Young’s modulus, bulk modulus, ductile-brittle transition, material anisotropy, and Poisson’s ratio as functions of applied pressure. Results suggest that the critical pressure of structural phase transition is 42.05 GPa for the TiV alloy, and structural phase transition occurs when the applied pressure exceeds 42.05 GPa. High pressure can improve resistance to volume change, as well as the ductility and atomic bonding, but the strongest resistances to elastic and shear deformation occur at P = 5   GPa for TiV alloy. Furthermore, the results of the density of states (DOS) indicate that the TiV alloy presents metallicity. High pressure disrupts the structural stability of the TiV alloy with symmetry, thereby inducing structural phase transition.

scholarly journals Strain-induced structural phase transition, electric polarization and unusual electric properties in photovoltaic materials CsMI3 (M = Pb, Sn)

RSC Advances ◽  
2020 ◽  
Vol 10 (21) ◽  
pp. 12432-12438
Author(s):  
Xiao-Rong Cheng ◽  
Xiao-Yu Kuang ◽  
Hao Cheng ◽  
Hao Tian ◽  
Si-Min Yang ◽  
...  
Keyword(s):  
Phase Transition ◽  
Structural Phase Transition ◽  
Density Functional ◽  
Structural Phase ◽  
Electric Polarization ◽  
Electric Properties ◽  
Functional Theory ◽  
Photovoltaic Materials ◽  
The Density Functional Theory ◽  
Photovoltaic Films

The structural phase transition, ferroelectric polarization, and electric properties have been investigated for photovoltaic films CsMI3 (M = Pb, Sn) epitaxially grown along (001) direction based on the density functional theory.

Phase Transition and Elastic Properties of Zinc Sulfide Under High Pressure from First Principles Calculations

2011 ◽  
Vol 66 (10-11) ◽  
pp. 656-660
Author(s):  
Dai Wei ◽  
Song Jin-Fan ◽  
Wang Ping ◽  
Lu Cheng ◽  
Lu Zhi-Wen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Zinc Sulfide ◽  
Elastic Properties ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Structural Phase ◽  
Functional Theory ◽  
The Density Functional Theory

A theoretical investigation on structural and elastic properties of zinc sulfide semiconductor under high pressure is performed by employing the first-principles method based on the density functional theory. The calculated results show that the transition pressure Pt for the structural phase transition from the B3 structure to the B1 structure is 17:04 GPa. The calculated values are generally speaking in good agreement with experiments and with similar theoretical calculations.

scholarly journals High-pressure formation of antimony nitrides: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 2448-2452
Author(s):  
Lili Lian ◽  
Yan Liu ◽  
Da Li ◽  
Shuli Wei
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Study ◽  
Bonding Properties ◽  
First Principles Method

The structural phase transition, electronic properties, and bonding properties of antimony nitrides have been studied by using a first principles method.

Theoretical aspects in structural distortion and the electronic properties of lithium peroxide under high pressure

2018 ◽  
Vol 20 (14) ◽  
pp. 9488-9497 ◽  
Author(s):  
Pornmongkol Jimlim ◽  
Komsilp Kotmool ◽  
Udomsilp Pinsook ◽  
Suttichai Assabumrungrat ◽  
Rajeev Ahuja ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
Structural Distortion ◽  
First Principles Calculations ◽  
Lithium Peroxide

The structural phase transition and electronic properties of Li2O2 under pressures up to 500 GPa have been investigated using first-principles calculations.

Janus monolayer of WSeTe, a new structural phase transition material driven by electrostatic gating

Nanoscale ◽  
2018 ◽  
Vol 10 (46) ◽  
pp. 21629-21633 ◽  
Author(s):  
Yajing Sun ◽  
Zhigang Shuai ◽  
Dong Wang
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
Structural Phase Transition ◽  
Density Functional ◽  
Structural Phase ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Electrostatic Gating ◽  
Phase Transition Kinetics

By density functional theory calculations, we show that the Janus monolayer of WSeTe has faster semiconductor–semimetal phase transition kinetics than MoTe2.

Pressure effect on the mechanical and electronic properties of orthorhombic-C20

2018 ◽  
Vol 32 (31) ◽  
pp. 1850380 ◽  
Author(s):  
Jian-Li Ma ◽  
Zhi-Fen Fu ◽  
Qun Wei ◽  
Peng Liu ◽  
Jian-Ping Zhou
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
Debye Temperature ◽  
Density Functional ◽  
Superhard Material ◽  
Elastic Anisotropy ◽  
Systematic Investigation ◽  
Functional Theory ◽  
Temperature Changes ◽  
The Density Functional Theory

A systematic investigation of structural, mechanical, elastic anisotropy and electronic properties of a recently reported novel superhard material orthorhombic [Formula: see text] ([Formula: see text]-[Formula: see text]) under pressure is performed utilizing the density functional theory in this work. The crystal structure parameters are obtained at zero as well as at high pressure. Pressure induced elastic constants [Formula: see text], polycrystalline aggregate elastic modulus [Formula: see text], [Formula: see text] ratio, and Debye temperature changes for [Formula: see text]-[Formula: see text] have been determined. The crystal elastic anisotropies of the ultra-incompressible [Formula: see text]-[Formula: see text] are investigated in the pressure range of 0–100 GPa. The Lyakhov–Oganov model is applied to predict the hardness as functions of pressure. The calculated results reveal that [Formula: see text]-[Formula: see text] possesses high elastic anisotropy under zero pressure and high pressure, and the hardness of [Formula: see text]-[Formula: see text] decreases with pressure, while the Debye temperature behaves with the opposite trend. The results of electronic structure indicate that [Formula: see text]-[Formula: see text] exhibits insulator characteristics, and the band gap increases with pressure. This work is expected to provide a useful guide for the future synthesis and application of [Formula: see text]-[Formula: see text].

Sign in / Sign up

Export Citation Format

Share Document