Structural and Mechanical Properties of RT2Zn20 and RFe2-xCoxZn20(R=Y, Sm; T=Fe, Ru, Os, Co, Rh and Ir)

2011 ◽  
Vol 689 ◽  
pp. 204-210 ◽  
Author(s):  
Yi Chen ◽  
Jiang Shen
Keyword(s):  
Crystal Structure ◽  
Experimental Data ◽  
Mechanical Properties ◽  
Bulk Modulus ◽  
Elastic Constants ◽  
Interatomic Potentials ◽  
Lattice Constants ◽  
Quaternary Compounds ◽  
Cohesive Energies ◽  
Good Agreement

The phase stability, crystal structure and mechanical properties of YT2Zn20 and SmT2Zn20 (T=Fe, Ru, Os, Co, Rh and Ir) compounds have been investigated by using interatomic potentials based on the lattice inversion technique. The calculated lattice constants are in good agreement with the experimental data. The lattice constants increase and Bulk modulus decrease as the transition metal T varies from 3d to 5d. The Y-based compounds with lower energies are more stable than the Sm analogs. Also, the Bulk modulus of YT2Zn20 series are larger than SmT2Zn20 series. Moreover, the mechanical properties of the quaternary compounds YFe2-xCoxZn20 and SmFe2-xCoxZn20­, such as the elastic constants and bulk modulus, have been calculated in this work. The substitution of Co atoms would decrease the cohesive energies and increase the bulk modulus of materials.

First Principle Study of Ti50Al50 Alloys

2018 ◽  
Vol 770 ◽  
pp. 224-229
Author(s):  
Rosinah Modiba ◽  
Hasani Chauke ◽  
Phuti Ngoepe
Keyword(s):  
Experimental Data ◽  
High Temperatures ◽  
Elastic Constants ◽  
Martensitic Phase ◽  
First Principle ◽  
Lattice Constants ◽  
B2 Phase ◽  
Experimental Values ◽  
Good Agreement

The study on the Ti-based materials and its application has been the interest of many research industries. These alloys are known to have an ordered B2 phase at high temperatures and transform to a stable low B19 martensitic phase. First principle approach has been used to study L10, B32, B2 and B19 Ti50Al50alloys and the results compared well with the available experimental data. The equilibrium lattice constants are in good agreement with the experimental values (within 3% agreement). Furthermore, the elastic constants of these alloys are calculated, and revealed stability for L10and B19 structures, while B2 and B32 gave C′<0 (condition of instability).

Temperature dependence of elastic constants using thermal energy for geophysical minerals

2017 ◽  
Vol 31 (13) ◽  
pp. 1750103
Author(s):  
M. Panwar ◽  
S. K. Sharma ◽  
S. Panwar
Keyword(s):  
Experimental Data ◽  
Bulk Modulus ◽  
Temperature Dependence ◽  
Elastic Constants ◽  
Thermal Energy ◽  
Alternative Formulation ◽  
Thermal Pressure ◽  
Limit Formula ◽  
Volume Dependence ◽  
Good Agreement

In this paper, we have developed relationship to predict temperature dependence of elastic constants for geophysical minerals by using a formulation for volume dependence of isothermal Anderson–Grünesien parameter which is valid up to extreme compression limit [Formula: see text] or [Formula: see text]. An alternative formulation based on thermal pressure or thermal energy has also been used for determining elastic constants as a function of temperature. The basic idea used in this study is to generalize the expression of bulk modulus for determining temperature dependence of elastic constants. The results thus obtained for MgO, CaO, Mg2SiO4 and Al2O3 from the two different methods are very close to each other and also experimental data. The good agreement reveals the validity of the formulations given in this study.

Mechanical Properties of Cr5Si3 with the D8m Structure

2011 ◽  
Vol 1295 ◽  
Author(s):  
Yuji Ochiai ◽  
Kyosuke Kishida ◽  
Katsushi Tanaka ◽  
Haruyuki Inui
Keyword(s):  
Crystal Structure ◽  
Mechanical Properties ◽  
Plastic Deformation ◽  
Thermal Expansion ◽  
Bulk Modulus ◽  
Single Crystal ◽  
Single Crystals ◽  
Elastic Constants ◽  
Deformation Behavior ◽  
Loading Axis

ABSTRACTElastic properties, thermal expansion and deformation behavior of Cr5Si3 with the D8m structure were investigated using single crystals. From the values of Cauchy pressures as well as the ratio of the polycrystalline bulk modulus (B) to shear moduls (G) estimated from single-crystal elastic constants (cij), deformation behavior of Cr5Si3 is expected to be relatively brittle compared to Mo5Si3 with the same crystal structure. However, plastic deformation of Cr5Si3 is confirmed above 900 ~ 1100 °C depending on the loading axis orientations.

scholarly journals Generalization of intrinsic ductile-to-brittle criteria by Pugh and Pettifor for materials with a cubic crystal structure

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
O. N. Senkov ◽  
D. B. Miracle
Keyword(s):  
Crystal Structure ◽  
Shear Modulus ◽  
Bulk Modulus ◽  
Single Crystal ◽  
Elastic Constants ◽  
Mechanical Analysis ◽  
Quantum Mechanical ◽  
Modulus Ratio ◽  
Cubic Crystal ◽  
The Difference

AbstractTwo classical criteria, by Pugh and Pettifor, have been widely used by metallurgists to predict whether a material will be brittle or ductile. A phenomenological correlation by Pugh between metal brittleness and its shear modulus to bulk modulus ratio was established more than 60 years ago. Nearly four decades later Pettifor conducted a quantum mechanical analysis of bond hybridization in a series of intermetallics and derived a separate ductility criterion based on the difference between two single-crystal elastic constants, C12–C44. In this paper, we discover the link between these two criteria and show that they are identical for materials with cubic crystal structures.

scholarly journals Mechanical and Thermal Conductivity Properties of Enhanced Phases in Mg-Zn-Zr System from First Principles

Materials ◽  
2018 ◽  
Vol 11 (10) ◽  
pp. 2010
Author(s):  
Shuo Wang ◽  
Yuhong Zhao ◽  
Huijun Guo ◽  
Feifei Lan ◽  
Hua Hou
Keyword(s):  
Mechanical Properties ◽  
Thermal Conductivity ◽  
Shear Modulus ◽  
Bulk Modulus ◽  
Intermetallic Compounds ◽  
Elastic Constants ◽  
First Principles ◽  
Strengthening Phases ◽  
Zr Alloy ◽  
Zr Alloys

In this paper, the mechanical properties and minimum thermal conductivity of ZnZr, Zn2Zr, Zn2Zr3, and MgZn2 are calculated from first principles. The results show that the considered Zn-Zr intermetallic compounds are effective strengthening phases compared to MgZn2 based on the calculated elastic constants and polycrystalline bulk modulus B, shear modulus G, and Young’s modulus E. Meanwhile, the strong Zn-Zr ionic bondings in ZnZr, Zn2Zr, and Zn2Zr3 alloys lead to the characteristics of a higher modulus but lower ductility than the MgZn2 alloy. The minimum thermal conductivity of ZnZr, Zn2Zr, Zn2Zr3, and MgZn2 is 0.48, 0.67, 0.68, and 0.49 W m−1 K−1, respectively, indicating that the thermal conductivity of the Mg-Zn-Zr alloy could be improved as the precipitation of Zn atoms from the α-Mg matrix to form the considered Zn-Zr binary alloys. Based on the analysis of the directional dependence of the minimum thermal conductivity, the minimum thermal conductivity in the direction of [110] can be identified as a crucial short limit for the considered Zn-Zr intermetallic compounds in Mg-Zn-Zr alloys.

Structural, electronic and elastic properties of the B2-ScM (M =Au, Hg and Tl) intermetallic compounds: Ab initio calculations

2015 ◽  
Vol 04 (04) ◽  
pp. 1550020
Author(s):  
Ahmad A. Mousa ◽  
Jamil M. Khalifeh
Keyword(s):  
Mechanical Properties ◽  
Bulk Modulus ◽  
Intermetallic Compounds ◽  
Elastic Constants ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Local Density ◽  
Full Potential ◽  
Generalized Gradient ◽  
Electronic Band

Structural, electronic, elastic and mechanical properties of ScM (M[Formula: see text][Formula: see text][Formula: see text]Au, Hg and Tl) intermetallic compounds are studied using the full potential-linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT), within the generalized gradient approximation (GGA) and the local density approximation (LDA) to the exchange-correlation approximation energy as implemented in the Wien2k code. The ground state properties including lattice parameters, bulk modulus and elastic constants were all computed and compared with the available previous theoretical and experimental results. The lattice constant was found to increase in contrast to the bulk modulus which was found to decrease with every substitution of the cation (M) starting from Au till Tl in ScM. Both the electronic band structure and density-of-states (DOS) calculations show that these compounds possess metallic properties. The calculated elastic constants ([Formula: see text], [Formula: see text] and [Formula: see text] confirmed the elastic stability of the ScM compounds in the B2-phase. The mechanical properties and ductile behaviors of these compounds are also predicted based on the calculated elastic constants.

DETERMINATION OF VISCOELASTIC PROPERTIES OF THE PERIODONTAL LIGAMENT USING NANOINDENTATION TESTING AND NUMERICAL MODELING

2016 ◽  
Vol 16 (06) ◽  
pp. 1650089 ◽  
Author(s):  
HUIXIANG HUANG ◽  
WENCHENG TANG ◽  
YU YANG ◽  
BIN WU ◽  
BIN YAN
Keyword(s):  
Experimental Data ◽  
Mechanical Properties ◽  
Periodontal Ligament ◽  
Alveolar Bone ◽  
Spherical Indenter ◽  
Berkovich Indenter ◽  
Zener Model ◽  
Nanoindentation Experiment ◽  
Creep Models ◽  
Good Agreement

Viscoelasticity of the periodontal ligament (PDL) plays an important role in load transmission between tooth and alveolar bone, as well as tooth movement. This paper provides a novel nanoindentation experiment in combination with a rheological model to characterize the viscoelastic mechanical properties of the PDL. Two creep models of the indentation experiments with a Berkovich and a spherical indenter based on Zener model were developed. The hardness and reduced modulus were determined by using the Berkovich indenter. The parameters were identified through curve fittings. The fitting results show that the creep models are both in good agreement with the experimental data. Meanwhile, the models were both validated by comparing the numerical curves for load–depth relationship in loading segment with the corresponding experimental data. It is found that the spherical indenter is more suitable for testing the viscoelastic mechanical properties of the PDL than Berkovich indenter. Hence, the nanoindentation experiment with spherical indenter was simulated to further evaluate the Zener model by finite element analysis. The good agreement between the simulated results and experimental data demonstrates that the Zener model is capable of describing the viscoelastic mechanical behavior of the PDL.

Effect of Size on the Mechanical Properties of Rh-20at%Pd Nanowire

2011 ◽  
Vol 403-408 ◽  
pp. 1173-1177
Author(s):  
Jamal Davoodi ◽  
Mohammad Javad Moradi
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Bulk Modulus ◽  
Elastic Constants ◽  
Constant Pressure ◽  
Young Modulus ◽  
Dynamics Simulation ◽  
Many Body ◽  
Temperature Constant ◽  
Body Potential

The aim of this research was to calculate Yong modulus, Bulk modulus and the elastic constants of Rh-20at%Pd (atom percent) nanowire. The molecular dynamics simulation technique was used to calculate the mechanical properties at constant temperature, constant pressure ensemble. The cohesive energy of the model nanowire systems was calculated by Quantum Sutton-Chen many body potential. The temperature and the pressure of the system were controlled by Nose-Hoover thermostat and Berendsen barostat, respectivly. In addition effects of the diameter of nanowire on the mechanical properties were studied. The obtained results show that, when the diameter of Rh-Pd nanowire increase, elastic constants, bulk modulus and Young modulus all increase, and when the diameter reaches about 5.5 nm, the properties began to level off and remain constant.

Pressure Induced Properties of UXLa1-XS Compound

2016 ◽  
Vol 28 ◽  
pp. 108-114
Author(s):  
Ashok K. Ahirwar ◽  
Mahendra Aynyas ◽  
Sankar P. Sanyal
Keyword(s):  
Experimental Data ◽  
Phase Transition ◽  
Thermal Properties ◽  
Bulk Modulus ◽  
Debye Temperature ◽  
Elastic Constants ◽  
Volume Change ◽  
Mechanical And Thermal Properties ◽  
Phase Transition Pressure ◽  
Crystal Structural

The crystal structural, mechanical and thermal properties of UXLa1-XS compound with different concentrations (x= 0.00, 0.08 and 0.40) are investigated using modified inter-ionic potential theory (MIPT), which parametrically includes the effect of coulomb screening by the delocalized f-electrons. Our calculated values of phase transition pressure, bulk modulus and volume change are agree well with the theoretical and experimental data. We have also calculated the second order elastic constants and Debye temperature of these three concentrations.

Physical and Mechanical Properties of Co3(Al,W) with the L12 Structure in Single and Polycrystalline Forms

2011 ◽  
Vol 465 ◽  
pp. 9-14 ◽  
Author(s):  
Haruyuki Inui ◽  
Takashi Oohashi ◽  
Norihiko L. Okamoto ◽  
Kyosuke Kishida ◽  
Katsushi Tanaka
Keyword(s):  
Mechanical Properties ◽  
Shear Modulus ◽  
Bulk Modulus ◽  
Single Crystal ◽  
Elastic Constants ◽  
Tensile Elongation ◽  
Physical And Mechanical Properties ◽  
Helium Temperature ◽  
Cauchy Pressure ◽  
L12 Structure

The physical and mechanical properties of Co3(Al,W) with the L12 structure have been investigated both in single and polycrystalline forms. The values of all the three independent single-crystal elastic constants and polycrystalline elastic constants of Co3(Al,W) experimentally determined by resonance ultrasound spectroscopy at liquid helium temperature are 15~25% larger than those of Ni3(Al,Ta) but are considerably smaller than those previously calculated. When judged from the values of Poisson’s ratio, Cauchy pressure and Gh (shear modulus)/Bh (bulk modulus), the ductility of Co3(Al,W) is expected to be sufficiently high. Indeed, the value of tensile elongation obtained in air is as large as 28 %, which is far larger than that obtained in Ni3Al polycrystals under similar conditions.

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