Thermal spin fluctuation effect on the elastic constants of paramagnetic Fe from first principles

The all-electron full-potential linearized muffin-tin orbital method, by means of quasi-harmonic Debye model, is applied to investigate the elastic constant and thermodynamic properties of body-centered-cubic tantalum (bcc Ta). The calculated elastic constants of bcc Ta at 0 K is consistent with the previous experimental and theoretical results. Our calculations give the correct trends for the pressure dependence of elastic constants. By using the convenient quasi-harmonic Debye model, we refined the thermal equations of state. The thermal expansivity and some other thermal properties agree well with the previous experimental and theoretical results.

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Elastic constants and thermodynamic properties of Mg 2 Si x Sn 1− x from first-principles calculations

Chinese Physics B ◽

10.1088/1674-1056/18/5/041 ◽

2009 ◽

Vol 18 (5) ◽

pp. 1979-1984 ◽

Cited By ~ 10

Author(s):

Liu Na-Na ◽

Song Ren-Bo ◽

Du Da-Wei

Keyword(s):

Thermodynamic Properties ◽

Elastic Constants ◽

First Principles ◽

First Principles Calculations

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Pressure Effect on Elastic Constants and Related Properties of Ti3Al Intermetallic Compound: A First-Principles Study

Materials ◽

10.3390/ma11102015 ◽

2018 ◽

Vol 11 (10) ◽

pp. 2015 ◽

Cited By ~ 2

Author(s):

Xianshi Zeng ◽

Rufang Peng ◽

Yanlin Yu ◽

Zuofu Hu ◽

Yufeng Wen ◽

...

Keyword(s):

Intermetallic Compound ◽

Debye Temperature ◽

Elastic Constants ◽

First Principles ◽

Density Functional ◽

Mechanical Stability ◽

Theoretical Data ◽

Young’S Moduli ◽

Anisotropic Factor ◽

Isotropic Pressure

Using first-principles calculations based on density functional theory, the elastic constants and some of the related physical quantities, such as the bulk, shear, and Young’s moduli, Poisson’s ratio, anisotropic factor, acoustic velocity, minimum thermal conductivity, and Debye temperature, are reported in this paper for the hexagonal intermetallic compound Ti 3 Al. The obtained results are well consistent with the available experimental and theoretical data. The effect of pressure on all studied parameters was investigated. By the mechanical stability criteria under isotropic pressure, it is predicted that the compound is mechanically unstable at pressures above 71.4 GPa. Its ductility, anisotropy, and Debye temperature are enhanced with pressure.

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Effect of Alloying Elements V, Cr and Ni on the Electronic Structure and Mechanical Properties of FeAl from First-Principles Calculation

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.887-888.378 ◽

2014 ◽

Vol 887-888 ◽

pp. 378-383 ◽

Cited By ~ 2

Author(s):

Yu Chen ◽

Zheng Jun Yao ◽

Ping Ze Zhang ◽

Dong Bo Wei ◽

Xi Xi Luo ◽

...

Keyword(s):

Mechanical Properties ◽

Electronic Structure ◽

Elastic Constants ◽

First Principles ◽

Density Functional ◽

Valence Bond ◽

Ternary Alloys ◽

First Principles Calculation ◽

Structure Stability ◽

Alloying Element

The structure stability, mechanical properties and electronic structures of B2 phase FeAl intermetallic compounds and FeAl ternary alloys containing V, Cr or Ni were investigated using first-principles density functional theory calculations. Several models are established. The total energies, cohesive energies, lattice constants, elastic constants, density of states, and the charge densities of Fe8Al8 and Fe8XAl7 ( X=V, Cr, Ni ) are calculated. The stable crystal structures of alloy systems are determined due to the cohesive energy results. The calculated lattice contants of Fe-Al-X ( X= V, Cr, Ni) were found to be related to the atomic radii of the alloy elements. The calculation and analysis of the elastic constants showed that ductility of FeAl alloys was improved by the addition of V, Cr or Ni, the improvement was the highest when Cr was used. The order of the ductility was as follows: Fe8CrAl7 > Fe8NiAl7 > Fe8VAl7 > Fe8Al8. The results of electronic structure analysis showed that FeAl were brittle, mainly due to the orbital hybridization of the s, p and d state electron of Fe and the s and p state electrons of Al, showing typical characteristics of a valence bond. Micro-mechanism for improving ductility of FeAl is that d orbital electron of alloying element is maily involved in hybridization of FeAl, alloying element V, Cr and Ni decrease the directional property in bonding of FeAl.

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First-Principles Investigation on Elastic Constants of TiN under High Pressure

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.802.109 ◽

2013 ◽

Vol 802 ◽

pp. 109-113

Author(s):

Kittiya Prasert ◽

Pitiporn Thanomngam ◽

Kanoknan Sarasamak

Keyword(s):

Elastic Constants ◽

First Principles ◽

Local Density ◽

Ambient Pressure ◽

Lattice Parameter ◽

First Principles Calculations ◽

Generalized Gradient ◽

Generalized Gradient Approximation ◽

Shear Distortion ◽

Calculated Lattice Parameter

Elastic constants of NaCl-type TiN under pressure were investigated by first-principles calculations within both local density approximation (LDA) and Perdew-Burke-Ernzerhof generalized-gradient approximation (PBE-GGA). At ambient pressure, the calculated lattice parameter, bulk modulus, and elastic constants of NaCl-type TiN are in well agreement with other available values. Under pressure, all elastic constants,C11,C12, andC44, are found to increase with pressure.C11, which is related to the longitudinal distortion, increases rapidly with pressure whileC12andC44which are related to the transverse and shear distortion, respectively, are much less sensitive to pressure.

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

Materials ◽

10.3390/ma11102010 ◽

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.

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Temperature Effects on the Elastic Constants, Stacking Fault Energy and Twinnability of Ni3Si and Ni3Ge: A First-Principles Study

Crystals ◽

10.3390/cryst8090364 ◽

2018 ◽

Vol 8 (9) ◽

pp. 364 ◽

Cited By ~ 1

Author(s):

Lili Liu ◽

Liwan Chen ◽

Youchang Jiang ◽

Chenglin He ◽

Gang Xu ◽

...

Keyword(s):

Elastic Constants ◽

First Principles ◽

Antiphase Boundary ◽

Stacking Fault ◽

First Principles Calculations ◽

Planar Fault ◽

Different Temperatures ◽

Generalized Stacking Fault ◽

Increasing Temperature ◽

Stacking Fault Energies

The volume versus temperature relations for Ni 3 Si and Ni 3 Ge are obtained by using the first principles calculations combined with the quasiharmonic approach. Based on the equilibrium volumes at temperature T, the temperature dependence of the elastic constants, generalized stacking fault energies and generalized planar fault energies of Ni 3 Si and Ni 3 Ge are investigated by first principles calculations. The elastic constants, antiphase boundary energies, complex stacking fault energies, superlattice intrinsic stacking fault energies and twinning energy decrease with increasing temperature. The twinnability of Ni 3 Si and Ni 3 Ge are examined using the twinnability criteria. It is found that their twinnability decrease with increasing temperature. Furthermore, Ni 3 Si has better twinnability than Ni 3 Ge at different temperatures.

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Physical Properties Investigations of Ternary-Layered Carbides M2PbC (M = Ti, Zr and Hf): First-Principles Calculations

Crystals ◽

10.3390/cryst11121445 ◽

2021 ◽

Vol 11 (12) ◽

pp. 1445

Author(s):

Tahani A. Alrebdi ◽

Mohammed Benali Kanoun ◽

Souraya Goumri-Said

Keyword(s):

Elastic Constants ◽

First Principles ◽

Mechanical Stability ◽

Electronic Band Structure ◽

Max Phase ◽

Mechanical And Thermal Properties ◽

First Principles Calculations ◽

Electronic Band ◽

Bonding Properties ◽

Structure Density

We investigated structure optimization, mechanical stability, electronic and bonding properties of the nanolaminate compounds Ti2PbC, Zr2PbC, and Hf2PbC using the first-principles calculations. These structures display nanolaminated edifices where MC layers are interleaved with Pb. The calculation of formation energies, elastic moduli and phonons reveal that all MAX phase systems are exothermic, and are intrinsically and dynamically stable at zero and under pressure. The mechanical and thermal properties are reported with fundamental insights. Results of bulk modulus and shear modulus show that the investigated compounds display a remarkable hardness. The elastic constants C11 and C33 rise more quickly with an increase in pressure than that of other elastic constants. Electronic and bonding properties are investigated through the calculation of electronic band structure, density of states, and charge densities.

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