Effects of alloying elements and temperature on the elastic properties of dilute Ni-base superalloys from first-principles calculations

2012 ◽  
Vol 112 (5) ◽  
pp. 053515 ◽  
Author(s):  
S. L. Shang ◽  
D. E. Kim ◽  
C. L. Zacherl ◽  
Y. Wang ◽  
Y. Du ◽  
...  
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Alloying Elements ◽  
First Principles Calculations

[P6] Effects of alloying elements on elastic properties of Al by first-principles calculations

Calphad ◽  
2015 ◽  
Vol 51 ◽  
pp. 372-373
Author(s):  
Jiong Wang ◽  
Yong Du ◽  
Shun-Li Shang ◽  
Zi-Kui Liu ◽  
Yiwei Li
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Alloying Elements ◽  
First Principles Calculations

Effect of Alloying Elements on the Elastic Properties of γ-Ni and γ'-Ni3Al from First-principles Calculations

2009 ◽  
Vol 1224 ◽  
Author(s):  
Yunjiang Wang ◽  
Chongyu Wang
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Elastic Moduli ◽  
Lattice Misfit ◽  
Alloying Elements ◽  
First Principles Calculations ◽  
Strengthening Mechanisms ◽  
Two Phases ◽  
Effect Of Alloying

AbstractThe effect of alloying elements Ta, Mo, W, Cr, Re, Ru, Co, and Ir on the elastic properties of both γ-Ni and γ′-Ni3Al is studied by first-principles method. Results for lattice properties, elastic moduli and the ductile/brittle behaviors are all presented. Our calculated values agree well with the existing experimental observations. Results show all the additions decrease the lattice misfit between and γ′ phases. Different alloying elements are found to have different effect on the elastic moduli of γ-Ni. Whereas all the alloying elements slightly increase the moduli of γ′-Ni3Al expect Co. Both of the two phases are becoming more brittle with alloying elements, but Co is excepted. The electronic structures of γ′ phase alloyed with different elements are provided as example to elucidate the different strengthening mechanisms.

Elastic properties and electronic structure of Mo2FeB2 alloyed with Cr, Ni and Mn by first-principles calculations

2017 ◽  
Vol 31 (12) ◽  
pp. 1750138 ◽  
Author(s):  
Yuan Hua Lin ◽  
Chuang Chuang Tong ◽  
Yong Pan ◽  
Wan Ying Liu ◽  
Ambrish Singh
Keyword(s):  
Electronic Structure ◽  
Elastic Modulus ◽  
Elastic Properties ◽  
First Principles ◽  
Deformation Resistance ◽  
Alloying Elements ◽  
First Principles Calculations ◽  
Volume Deformation ◽  
Covalent Bonds ◽  
G Ratio

In this work, we have applied the first-principles calculations to investigate the structural stability, elastic properties and electronic structure of Mo2FeB2 with alloying elements Cr, Ni and Mn. The calculated cohesive energy shows that Cr, Ni and Mn prefer to occupy the Fe atom of Mo2FeB2. However, only when Mn is doped at the Mo atom of Mo2FeB2, it is converted from dynamic unstable state to stable state. The calculated elastic modulus shows that Mo2FeB2 will have better mechanical properties when alloying elements are at Fe site instead of Mo site. Moreover, Cr addition can improve the volume deformation resistance of Mo2FeB2, Mn addition can improve the shear deformation resistance for Mo2FeB2. The calculated B/G ratio shows that Ni addition can improve the brittleness of borides. Furthermore, the hardness of Mo2FeB2 can be enhanced by adding Cr and Mn element. The calculated electronic structure indicates that the increasing of elastic modulus is attributed to the formation of Cr–B and Mn–B covalent bonds.

scholarly journals Effects of Transition Elements on the Structural, Elastic Properties and Relative Phase Stability of L12 γ′-Co3Nb from First-Principles Calculations

Metals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 933
Author(s):  
Cuiping Wang ◽  
Chi Zhang ◽  
Yichun Wang ◽  
Jiajia Han ◽  
Weiwei Xu ◽  
...  
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Temperature Stability ◽  
Alloying Elements ◽  
First Principles Calculations ◽  
High Temperature Stability ◽  
Transition Elements ◽  
Transfer Energy ◽  
Positive Role ◽  
Calculation Results

In order to explore novel light-weight Co-Nb-based superalloys with excellent performance, we studied the effects of alloying elements including Sc, Ti, V, Cr, Mn, Fe, Ni, Y, Zr, Mo, Tc, Ru, Rh, Pd, Hf, Ta, W, Re, Os, Ir and Pt on the structural stability, elastic and thermodynamic properties of γ′-Co3Nb through first-principles calculations. The results of transfer energy indicate that Y, Zr, Hf and Ta have a strong preference for Nb sites, while Ni, Rh, Pd, Ir and Pt have a strong tendency to occupy the Co sites. In the ground state, the addition of alloying elements plays a positive role in improving the stability of γ′-Co3Nb compound. The order of stabilizing effect is as follows: Ti > Ta > Hf > Pt > Ir > Zr > Rh > V > Ni > W > Sc > Mo > Pd > Re > Ru. Combining the calculation results of elastic properties and electronic structure, we found that the addition of alloying elements can strengthen the mechanical properties of γ′-Co3Nb, and the higher spatial symmetry of electrons accounts for improving the shear modulus of γ′-Co3Nb compound. At finite temperatures, Ti, Ta, Hf, Pt, Ir, Zr and V significantly expand the stabilization temperature range of the γ′ phase and are potential alloying elements to improve the high-temperature stability of the γ′-Co3Nb compounds.

scholarly journals Effects of alloying elements and temperature on the elastic properties of W-based alloys by first-principles calculations

2016 ◽  
Vol 671 ◽  
pp. 267-275 ◽  
Author(s):  
Yong-Jie Hu ◽  
Shun-Li Shang ◽  
Yi Wang ◽  
Kristopher A. Darling ◽  
Brady G. Butler ◽  
...  
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Alloying Elements ◽  
First Principles Calculations

scholarly journals Effects of alloying elements on elastic properties of Al by first-principles calculations

2014 ◽  
Vol 50 (1) ◽  
pp. 37-44 ◽  
Author(s):  
J. Wang ◽  
Y. Du ◽  
S.L. Shang ◽  
Z.K. Liu ◽  
Y. Li
Keyword(s):  
Bulk Modulus ◽  
Elastic Properties ◽  
First Principles ◽  
Al Alloys ◽  
Alloying Elements ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Polycrystalline Aggregates ◽  
Relationship Of ◽  
G Ratio

The effects of alloying elements (Co, Cu, Fe, Ge, Hf, Mg, Mn, Ni, Si, Sr, Ti, V, Y, Zn, and Zr) on elastic properties of Al have been investigated using first-principles calculations within the generalized gradient approximation. A supercell consisting of 31 Al atoms and one solute atom is used. A good agreement is obtained between calculated and available experimental data. Lattice parameters of the studied Al alloys are found to be depended on atomic radii of solute atoms. The elastic properties of polycrystalline aggregates including bulk modulus (B), shear modulus (G), Young?s modulus (E), and the B/G ratio are also determined based on the calculated elastic constants (cij?s). It is found that the bulk modulus of Al alloys decreases with increasing volume due to the addition of alloying elements and the bulk modulus is also related to the total molar volume (Vm) and electron density (nAl31x) with the relationship of nAl31x=1.0594+0.0207?B/Vm. These results are of relevance to tailor the properties of Al alloys.

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