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

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.

Download Full-text

Mechanical properties and band structure of CdSe and CdTe nanostructures at high pressure - a first-principles study

Processing and Application of Ceramics ◽

10.2298/pac1902124k ◽

2019 ◽

Vol 13 (2) ◽

pp. 124-131 ◽

Cited By ~ 7

Author(s):

Natarajan Kishore ◽

Veerappan Nagarajan ◽

Ramanathan Chandiramouli

Keyword(s):

Mechanical Properties ◽

High Pressure ◽

Shear Modulus ◽

Band Structure ◽

First Principles ◽

Pressure Range ◽

Uniaxial Pressure ◽

First Principles Calculations ◽

Zinc Blende ◽

Cauchy Pressure

First-principles calculations for CdSe and CdTe nanostructures were carried out to study their mechanical properties and band structure under the uniaxial pressure range of 0 to 50GPa. It was presumed that the CdSe and CdTe nanostructures exist in the zinc-blende phase under high pressure. The mechanical properties, such as elastic constants, bulk modulus, shear modulus and Young?s modulus, were explored. Furthermore, Cauchy pressure, Poisson?s ratio and Pugh?s criterion were studied under high pressure for both CdSe and CdTe nanostructures, and the results show that they exhibit ductile property. The band structure studies of CdSe and CdTe were also investigated. The findings show that the mechanical properties and the band structures of CdSe and CdTe can be tailored with high pressure.

Download Full-text

First-Principles Study of the Mechanical Properties of ScAl Microalloyed by 4d-Transition Metals

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.852.198 ◽

2014 ◽

Vol 852 ◽

pp. 198-202

Author(s):

Shuo Huang ◽

Chuan Hui Zhang ◽

Rui Zi Li ◽

Jing Sun ◽

Jiang Shen

Keyword(s):

Mechanical Properties ◽

Transition Metals ◽

Shear Modulus ◽

Bulk Modulus ◽

Elastic Constants ◽

First Principles ◽

First Principles Calculations ◽

Cauchy Pressure ◽

Theoretical Results ◽

Elastic Coefficients

The structural and elastic properties of B2 ScAl doped with Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag and Cd elements are studied by using first-principles calculations. The calculated elastic coefficients of pure ScAl are consistent with other theoretical results. The results of elastic constants indicate that all the ScAl-based alloys discussed are mechanically stable. The bulk modulusB, shear modulusG, Youngs modulusY, Pugh ratioB/Gand Cauchy pressure (C12-C44) are investigated. It is found that the addition of Ru that prefers Al site in ScAl can increase the stiffness of ScAl and improve its ductility.

Download Full-text

Computational materials discovery: the case of the W–B system

Acta Crystallographica Section C Structural Chemistry ◽

10.1107/s2053229613027551 ◽

2014 ◽

Vol 70 (2) ◽

pp. 85-103 ◽

Cited By ~ 54

Author(s):

Xi-Yue Cheng ◽

Xing-Qiu Chen ◽

Dian-Zhong Li ◽

Yi-Yi Li

Keyword(s):

Mechanical Properties ◽

Ground State ◽

First Principles ◽

Measured Data ◽

First Principles Calculations ◽

Stable Compound ◽

Current State ◽

Computational Materials ◽

State Of Research ◽

Good Agreement

By means of variable-compositional evolutionary algorithms, in combination with first-principles calculations, the compositions, structures and mechanical properties of the W–B system have been theoretically investigated. As well as confirming the experimental observations (including their crystal structures) for the four known compounds W2B, WB, WB2and WB3, the new stable compound W8B7and two nearly stable compounds, W2B3and WB4, have also been predicted in the ground state. The elastic properties and estimated Vickers hardnesses of all these borides have been systematically derived. The results show that, among these borides,hP6-WB2exhibits the largest ultra-incompressibility along thecaxis, with the highestC33value (953 GPa, comparable with that of the most incompressible diamond).hP16-WB3exhibits the highest hardness of 36.9 GPa, in good agreement with the experimentally measured data from 28.1 to 43.3 GPa, close to the superhard threshold, andoC8-WB shows the highest bulk modulus of about 350 GPa. The new stable compound W8B7crystallizes in the monoclinicmP15 phase, with infinite zigzag B chains running parallel to the W-atom layers, resulting in a relatively high estimated hardness of 19.6 GPa. The anisotropic Young's modulusEand torsion shear modulusGthave been derived for bothoC8-WB andhP16-WB3. The current state of research and the historic inconsistency of the W–B system are briefly summarized, in particular clarifying the fact that the previous experimentally attributedhP20-WB4is in fact the defect-containinghP16-WB3.

Download Full-text

Structural and Mechanical Properties of Boron Nanotubes

MRS Proceedings ◽

10.1557/proc-791-q9.2 ◽

2003 ◽

Vol 791 ◽

Author(s):

Matthew H. Evans ◽

John D. Joannopoulos ◽

Sokrates T. Pantelides

Keyword(s):

Mechanical Properties ◽

Carbon Nanotubes ◽

Ground State ◽

First Principles ◽

Elastic Response ◽

Unusual Property ◽

First Principles Calculations ◽

Ground State Degeneracy ◽

Cohesive Energies ◽

Novel Structures

ABSTRACTWe report the results of first-principles calculations showing that boron can form a wide variety of metastable planar and tubular forms with unusual electronic and mechanical properties. The preferred planar structure is a buckled triangular lattice that breaks the threefold ground state degeneracy of the flat triangular plane. When the plane is rolled into a tube, the ground state degeneracy leads to a strong chirality dependence of the binding energy and elastic response, an unusual property that is not found in carbon nanotubes. The achiral (n, 0) tubes derive their structure from the flat triangular plane. The achiral (n, n) boron nanotubes arise from the buckled plane, and have large cohesive energies and novel structures as a result.

Download Full-text

Investigation of the transport, structural and mechanical properties of half-metallic REMnO3 (RE = Ce and Pr) ferromagnets

RSC Advances ◽

10.1039/c6ra19448f ◽

2016 ◽

Vol 6 (100) ◽

pp. 97641-97649 ◽

Cited By ~ 52

Author(s):

Shakeel Ahmad Khandy ◽

Dinesh C. Gupta

Keyword(s):

Mechanical Properties ◽

Ground State ◽

First Principles ◽

Perovskite Oxides ◽

Systematic Investigation ◽

Ground State Structure ◽

First Principles Calculations ◽

State Structure ◽

Half Metallicity ◽

Half Metallic

Systematic investigation of the ground state structure, elastic and transport properties, of perovskite oxides REMnO3 (RE = Ce and Pr) has been carried out by first principles calculations. The half-metallicity and ferromagnetism is well explained.

Download Full-text

Comparative study of 9R and 12R hexagonal diamond by first-principles calculations

International Journal of Modern Physics B ◽

10.1142/s0217979218502119 ◽

2018 ◽

Vol 32 (20) ◽

pp. 1850211

Author(s):

Qian Wang ◽

Quan Zhang

Keyword(s):

Mechanical Properties ◽

Elastic Modulus ◽

Comparative Study ◽

Bulk Modulus ◽

Elastic Constants ◽

First Principles ◽

Elastic Anisotropy ◽

First Principles Calculations ◽

Ideal Strength ◽

Superhard Materials

The structural and mechanical properties of 9R diamond and 12R diamond have been investigated by using the first-principles calculations. The elastic constants, bulk modulus and Young’s modulus at various pressures have been investigated. The elastic anisotropy under pressure from 0 to 100 GPa has been studied. From our calculations, we found that 9R diamond and 12R diamond have similar high elastic constants and elastic modulus as lonsdaleite and diamond. The detailed ideal strength calculations show that 9R diamond and 12R diamond are intrinsic superhard materials.

Download Full-text

Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

Scientific Reports ◽

10.1038/s41598-021-89281-6 ◽

2021 ◽

Vol 11 (1) ◽

Author(s):

Sahib Hasan ◽

Khagendra Baral ◽

Neng Li ◽

Wai-Yim Ching

Keyword(s):

Mechanical Properties ◽

Physical Properties ◽

First Principles ◽

Experimental Studies ◽

First Principles Calculations ◽

Chalcogenide Semiconductors ◽

Optical And Mechanical Properties ◽

Very Large Database ◽

Unique Composition ◽

Fundamental Physical

AbstractChalcogenide semiconductors and glasses have many applications in the civil and military fields, especially in relation to their electronic, optical and mechanical properties for energy conversion and in enviormental materials. However, they are much less systemically studied and their fundamental physical properties for a large class chalcogenide semiconductors are rather scattered and incomplete. Here, we present a detailed study using well defined first-principles calculations on the electronic structure, interatomic bonding, optical, and mechanical properties for 99 bulk chalcogenides including thirteen of these crytals which have never been calculated. Due to their unique composition and structures, these 99 bulk chalcogenides are divided into two main groups. The first group contains 54 quaternary crystals with the structure composition (A2BCQ4) (A = Ag, Cu; B = Zn, Cd, Hg, Mg, Sr, Ba; C = Si, Ge, Sn; Q = S, Se, Te), while the second group contains scattered ternary and quaternary chalcogenide crystals with a more diverse composition (AxByCzQn) (A = Ag, Cu, Ba, Cs, Li, Tl, K, Lu, Sr; B = Zn, Cd, Hg, Al, Ga, In, P, As, La, Lu, Pb, Cu, Ag; C = Si, Ge, Sn, As, Sb, Bi, Zr, Hf, Ga, In; Q = S, Se, Te; $$\hbox {x} = 1$$ x = 1 , 2, 3; $$\hbox {y} = 0$$ y = 0 , 1, 2, 5; $$\hbox {z} = 0$$ z = 0 , 1, 2 and $$\hbox {n} = 3$$ n = 3 , 4, 5, 6, 9). Moreover, the total bond order density (TBOD) is used as a single quantum mechanical metric to characterize the internal cohesion of these crystals enabling us to correlate them with the calculated properties, especially their mechanical properties. This work provides a very large database for bulk chalcogenides crucial for the future theoretical and experimental studies, opening opportunities for study the properties and potential application of a wide variety of chalcogenides.

Download Full-text

First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds

Scientific Reports ◽

10.1038/s41598-021-89042-5 ◽

2021 ◽

Vol 11 (1) ◽

Author(s):

S. Menouer ◽

O. Miloud Abid ◽

A. Benzair ◽

A. Yakoubi ◽

H. Khachai ◽

...

Keyword(s):

Thermal Conductivity ◽

Thermodynamic Properties ◽

Ground State ◽

First Principles ◽

Essential Role ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Rare Earth Compounds ◽

First Principles Calculations ◽

Antiferromagnetic Ground State

AbstractIn recent years the intermetallic ternary RE2MgGe2 (RE = rare earth) compounds attract interest in a variety of technological areas. We therefore investigate in the present work the structural, electronic, magnetic, and thermodynamic properties of Nd2MgGe2 and Gd2MgGe2. Spin–orbit coupling is found to play an essential role in realizing the antiferromagnetic ground state observed in experiments. Both materials show metallicity and application of a Debye-Slater model demonstrates low thermal conductivity and little effects of the RE atom on the thermodynamic behavior.

Download Full-text