First Principles Density Functional Theory Prediction of the Crystal Structure and the Elastic Properties of Mo2ZrB2 and Mo2HfB2

The Molybdenum rich ternary alloys Mo-M-B (M = Zr, Hf) contain, next to the Mo solid solution (bcc Mo with small amounts of Zr or Hf as substitutional atoms), the binary borides Mo2B, MB and MB2. Recently, it was found that there is also ternary Mo2MB2, but the crystal structure and further properties are currently unknown. Density functional theory (DFT) calculations were used not only to predict the crystal structure of the Mo2MB2 phases, but also to estimate the isotropic and anisotropic elastic properties like bulk, shear and Young’s modulus, as well as the Vickers hardness of these new borides. Several known crystal structures that fulfill the criterion of the chemical composition were investigated, and the AlMn2B2 type structure seems to be the most stable crystal structure for Mo2HfB2 and Mo2ZrB2 as there are no signs of electronic or dynamic instability. Regarding the elastic properties, it was found that Mo2HfB2 shows higher elastic moduli and is less elastically anisotropic than Mo2ZrB2.

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

International Journal of Modern Physics C ◽

10.1142/s0129183108012856 ◽

2008 ◽

Vol 19 (08) ◽

pp. 1269-1275 ◽

Cited By ~ 7

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.

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First-principles study of the structural and elastic properties of Ti5Si3 with substitutions Zr, V, Nb, and Cr

Journal of Materials Research ◽

10.1557/jmr.2010.0293 ◽

2010 ◽

Vol 25 (12) ◽

pp. 2317-2324 ◽

Cited By ~ 9

Author(s):

Hui-Yuan Wang ◽

Wen-Ping Si ◽

Shi-Long Li ◽

Nan Zhang ◽

Qi-Chuan Jiang

Keyword(s):

Density Functional Theory ◽

Elastic Properties ◽

First Principles ◽

Electronic Structures ◽

Density Functional ◽

Elastic Moduli ◽

Site Occupancy ◽

Formation Enthalpy ◽

Functional Theory ◽

The Density Functional Theory

The formation enthalpy, electronic structures, and elastic moduli of the intermetallic compound Ti5Si3 with substitutions Zr, V, Nb, and Cr are investigated by using first-principles methods based on the density-functional theory. Our calculation shows that the site occupancy behaviors of alloying elements in Ti5Si3, determined by their atom radius, are consistent with the available experimental observations. Furthermore, using the Voigt–Reuss–Hill (VRH) approximation method, we obtained the bulk modulus B, shear modulus G, and the Young’s modulus E. Among these four substitutions, the V, Nb, and Cr substitutions can improve the ductility of Ti5Si3 effectively, while Zr substitution has little effect on the elastic properties of Ti5Si3. The elastic property variations of Ti5Si3 due to different substitutions are found to be correlated with the Me4d–Me4d antibonding and the strengthened Me4d–Si bonding in the solids.

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Anisotropy of the elastic properties of crystalline cellulose Iβ from first principles density functional theory with Van der Waals interactions

Cellulose ◽

10.1007/s10570-013-0071-8 ◽

2013 ◽

Vol 20 (6) ◽

pp. 2703-2718 ◽

Cited By ~ 86

Author(s):

Fernando L. Dri ◽

Louis G. Hector ◽

Robert J. Moon ◽

Pablo D. Zavattieri

Keyword(s):

Density Functional Theory ◽

Elastic Properties ◽

First Principles ◽

Density Functional ◽

Van Der Waals ◽

Van Der Waals Interactions ◽

Crystalline Cellulose ◽

Functional Theory ◽

Cellulose Iβ

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First-principles investigation of the structural and elastic properties of Be12Ti under high pressure

RSC Advances ◽

10.1039/c5ra11249d ◽

2015 ◽

Vol 5 (73) ◽

pp. 59648-59654 ◽

Cited By ~ 8

Author(s):

X. K. Liu ◽

W. Zhou ◽

X. Liu ◽

S. M. Peng

Keyword(s):

Density Functional Theory ◽

High Pressure ◽

Correlation Function ◽

Elastic Properties ◽

First Principles ◽

Density Functional ◽

Generalized Gradient ◽

Functional Theory ◽

Exchange Correlation ◽

Generalized Gradient Approximation

The effects of pressure on the structural and elastic properties of Be12Ti were investigated by the generalized gradient approximation (GGA) with a Perdew–Burke–Ernzerhof (PBE) exchange-correlation function using density-functional theory.

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

Advances in Condensed Matter Physics ◽

10.1155/2014/929750 ◽

2014 ◽

Vol 2014 ◽

pp. 1-8 ◽

Cited By ~ 7

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.

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First principles phase transition, elastic properties and electronic structure calculations for cadmium telluride under induced pressure: density functional theory, LDA, GGA and modified Becke–Johnson potential

Materials Research Express ◽

10.1088/2053-1591/3/1/015901 ◽

2016 ◽

Vol 3 (1) ◽

pp. 015901 ◽

Cited By ~ 2

Author(s):

Kh Kabita ◽

Jameson Maibam ◽

B Indrajit Sharma ◽

R K Brojen Singh ◽

R K Thapa

Keyword(s):

Phase Transition ◽

Density Functional Theory ◽

Electronic Structure ◽

Cadmium Telluride ◽

Elastic Properties ◽

First Principles ◽

Density Functional ◽

Electronic Structure Calculations ◽

Functional Theory ◽

Structure Calculations

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

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.535-537.1000 ◽

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.

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First-Principles Calculation of Elastic Properties of TiB2 and ZrB2

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.150-151.40 ◽

2010 ◽

Vol 150-151 ◽

pp. 40-43 ◽

Cited By ~ 5

Author(s):

H.Y. Wang ◽

F.Y. Xue ◽

Nai Hui Zhao ◽

De Jun Li

Keyword(s):

Density Functional Theory ◽

Elastic Modulus ◽

Elastic Properties ◽

First Principles ◽

Electronic Structures ◽

Density Functional ◽

First Principles Calculation ◽

Wave Method ◽

Functional Theory ◽

Plane Wave Method

Based on Density Functional Theory (DFT), using first-principles pseudopotential plane wave method, elastic properties and electronic structure of TiB2 and ZrB2 were calculated. The elastic constants of these compounds were calculated by Voigt-Reuss-Hill method. The results show that the elastic modulus of TiB2 and ZrB2 are 594 and 520 GPa, and the shear modulus are 268 and 229 GPa, respectively. Pugh empirical criterion and Poisson's ratio show that the two compounds are very brittle, and the brittleness of TiB2 is higher than ZrB2. Finally, the differences in elastic properties between TiB2 and ZrB2 result form their electronic structures.

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Quantum mechanical predictions to elucidate the anisotropic elastic properties of zeolitic imidazolate frameworks: ZIF-4 vs. ZIF-zni

CrystEngComm ◽

10.1039/c4ce01564a ◽

2015 ◽

Vol 17 (2) ◽

pp. 375-382 ◽

Cited By ~ 67

Author(s):

Jin-Chong Tan ◽

Bartolomeo Civalleri ◽

Alessandro Erba ◽

Elisa Albanese

Keyword(s):

Density Functional Theory ◽

Chemical Composition ◽

Elastic Properties ◽

Density Functional ◽

Quantum Mechanical ◽

Zeolitic Imidazolate Frameworks ◽

Functional Theory ◽

Crystalline Structures ◽

Negative Poisson's Ratio ◽

Anisotropic Elastic

We use density functional theory to reveal the detailed elastic properties of two topical ZIF materials comprising the same chemical composition but different crystalline structures. ZIF-4 was found to exhibit a negative Poisson's ratio, representing the first ‘auxetic-ZIF’ to be identified.

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