### First principles study of structural elastic mechanical

Feb 03 2021 · We report the structural elastic mechanical and electronic properties of nitrogen (N)-doped cubic diamond up to 25 N doping concentrations in the steps of 5 N dopant. Our calculations were performed with the generalized gradient approximation functional of density functional theory with the Perdew–Burke–Ernzerhof exchange–correlation energy through virtual crystal approximation.

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The structural mechanical thermodynamic and electronic properties of PdSn 4 with Ni addition are investigated by first-principles calculations. Substitution of Ni for Pd in PdSn 4 causes a decrease of the lattice constants as well as cell volume due to the smaller atomic radius of Ni compared with Pd. The studied structures are thermodynamically stable but the stability decreases with

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Sep 11 2019 · The structural mechanical dynamical stability electronic and optical properties of orthorhombic perovskite CH3NH3SnI3 have been investigated using density functional theory (DFT) and many body perturbation theory calculations under pressure. Elastic parameters such as bulk modulus B Young s modulus E shear modulus G Poisson s ratio ν and anisotropy value A have been calculated

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Employing first-principles calculations and statistical mechanics we study the structural stability point defects and order-disorder transition of B2 FeCo and suggest a mechanism potentially

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In this study the elastic mechanical and optical properties of LuPdBi half-Heusler have been reported for the first time using DFT-based first principle calculations with CASTEP code. We have restudied structural and electronic disposition of LuPdBi to compare with previously existing literatures.

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Jan 27 2017 · Using first-principles density functional theory calculations we investigate the structure stability optical modes and electronic band gap of a distorted tetragonal MoS 2 monolayer (T -MoS 2).Our simulated scanning tunnel microscopy (STM) images of T -MoS 2 are dramatically similar to those STM images which were identified as K x (H 2 O) y MoS 2 from a previous experimental study.

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The structural mechanical electronic and thermal properties as well as the stability and elastic anisotropy of XP (X = Al Ga or In) in the P6422 phase were studied via density functional theory (DFT) in this work. P6422-XP (X = Al Ga or In) are dynamically and thermodynamically stable via phonon spectra and enthalpy. At 0 GPa P6422-XP (X = Al Ga or In) are more rigid than F 4 macr

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We present an study on the structures mechanical and electronic properties of NY and NDY by means of first-principles calculations. Once the stable geometries and structural properties for these two ACMs are studied the mechanical properties are calculated and compared with those of

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The structural mechanical and electronic properties of W 1-x Zr x (x = 0.0625 0.125 0.1875 0.25 0.5) are systematically investigated by means of first-principles calculation. The total-energy calculations demonstrate that the W-Zr binary substitutional solid solution remaining bcc structure can be

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Nov 01 2020 · In this work the first-principle calculation is used to investigate the structural mechanical properties and electronic structure of Pt 1-x Ni x solid solutions which will be compared to the reference of Pt m Ni n intermetallic compounds.

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First-principles study of structural stability dynamical and mechanical properties of Li2FeSiO4 polymorphs† P. Vajeeston and H. Fjellv˚ag Li 2FeSiO 4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h g 1).However its development has faced signiﬁcant challenges arising from structural

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FIRST PRINCIPLES STUDY OF STRUCTURAL- MECHANICAL PROPERTY RELATIONSHIP OF TWO-DIMENSIONAL TRANSITION METAL DICHALCOGENIDES AND PHOSPHORENE ALLOTROPES by Pratyaksh Agrawal A thesis submitted in conformity with the requirements for the degree of Master of Applied Science Department of Mechanical and Industrial Engineering University

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The structural mechanical electronic and optical properties of double perovskite Cs2SnBr6 have been measured by density functional theory (DFT) calculations. The calculated value of lattice parameter is perfectly tailored with the experimental data. The material shows ductile behavior by Paugh s ductility index (B/G) at ambient condition.

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The structural mechanical and electronic properties of W 1-x Zr x (x = 0.0625 0.125 0.1875 0.25 0.5) are systematically investigated by means of first-principles calculation. The total-energy calculations demonstrate that the W-Zr binary substitutional solid solution remaining bcc structure can be

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The electronic structural mechanical and magnetic properties of Actinide nitrides AnN (An = U Np and Pu) are investigated in three cubic phases namely NaCl (B1) CsCl (B2) and zinc blende (B3). At normal pressure UN is stable in antiferromagnetic state while the other two nitrides are stable in the ferromagnetic state with NaCl (B1) structure.

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In this work the structural mechanical electronic and optical properties of mixed-halide double perovskites Cs2TiI6-xBrx (x = 0 2 4 6) were studied by using first-principles calculations.

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First‐principles study on structural electronic magnetic elastic mechanical and thermodynamic properties of Mn 2 PtCo Heusler alloy The structural electronic magnetic mechanical and thermodynamic properties of the Mn 2 PtCo Heusler alloy have been investigated in the frame work of density functional theory (DFT).

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Therefore in this study the first-principles calculations are utilized to numerically predict the structural cha- racteristics mechanical properties and thermodynamic properties of cZrO2. The values obtained are used to analyze the structural stability of cZrO2 and

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A first principles investigation on the influence of transition-metal elements on the structural mechanical and anisotropic properties of CaM2Al20 intermetallics. Journal of Molecular Graphics and Modelling Vol. 96 Issue. p. 107509.

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A first principles investigation on the influence of transition-metal elements on the structural mechanical and anisotropic properties of CaM2Al20 intermetallics. Journal of Molecular Graphics and Modelling Vol. 96 Issue. p. 107509.

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The structural mechanical and electronic properties of W 1-x Zr x (x = 0.0625 0.125 0.1875 0.25 0.5) are systematically investigated by means of first-principles calculation. The total-energy calculations demonstrate that the W-Zr binary substitutional solid solution remaining bcc structure can be

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ol.V 125 (2014) ACAT PHYSICA POLONICA A No. 1 First-Principles Study of the Structural Elastic and Mechanical Properties of Ni 3Ga Compound under Pressure S. Boucetta a and F. Zegrar b aUniversité erhatF Abbas Laboratoire d Elaboration de Nouveaux Matériaux et Caractérisations (ENMC) Département de Physique 19000 Sétif Algeria

Get Price### First-Principles Study of the Structural Elastic and

ol.V 125 (2014) ACAT PHYSICA POLONICA A No. 1 First-Principles Study of the Structural Elastic and Mechanical Properties of Ni 3Ga Compound under Pressure S. Boucetta a and F. Zegrar b aUniversité erhatF Abbas Laboratoire d Elaboration de Nouveaux Matériaux et Caractérisations (ENMC) Département de Physique 19000 Sétif Algeria

Get Price### First-principles study of structure and mechanical

A first principles investigation on the influence of transition-metal elements on the structural mechanical and anisotropic properties of CaM2Al20 intermetallics. Journal of Molecular Graphics and Modelling Vol. 96 Issue. p. 107509.

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The structural mechanical and electronic properties of typical iron-containing phases Al 3 Fe Al 6 Fe and Al 7 Cu 2 Fe in Al-Cu alloys were determined using first-principles calculations. The calculated lattice constants were in good agreement with experimental values. Al 3 Fe exhibited the highest structural stability and most superior alloying ability.

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Jun 21 2010 · This paper investigates the pressure dependences of the structural electronic mechanical and optical properties of the nanolaminate Ti 4 GeC 3 compound using the first-principles method based on the density functional theory. The lattice parameters and atom positions of Ti 4 GeC 3 in bulk form were predicted and show that Ti 4 GeC 3 is more compressible in the c direction than

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First Principles Study on Structural Stability of Belite. Abhishek Kumar Singh. IntroductionCarbon is one of the most important alloying elements in iron and steel which is solid solution in austenite and ferrite or forms carbide with other elements. The types and quantities of carbide have decisive effect on mechanical properties deformation

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First-principles study of structural electronic magnetic thermodynamic and mechanical properties of ferromagnetic Mn 2 MoAl Heuslar alloy J Mol Graph Model. 2020 Mar95 107507. doi 10.1016/j.jmgm.2019.107507. Epub 2019 Dec 3. Authors Muhammad Mushtaq 1

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First principles study of the structural mechanical phonon optical and thermodynamic properties of half-Heusler (HH) compound NbFeSb C Çoban1 K Çolakog˘lu2 and Y Ö Çiftçi2 1Bal ıkesir University Department of Physics Çağ ş Campus 10145 Bal kesir Turkey 2Gazi University Department of Physics Teknikokullar 06500 Ankara Turkey E-mail cansucoban yahoo

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Jul 30 2015 · In this study we investigated the structural electronic mechanical phonon optical and thermodynamic properties for the MgAgAs phase of NbFeSb compound by using the first principles calculations based on the plane-wave pseudopotential method within the GGA approximation.

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