Effects of alloying elements (Sn, Fe, Cr, Nb) on mechanical properties of zirconium: Generalized stacking-fault energies from first-principles calculations

2017 ◽  
Vol 10 ◽  
pp. 22-24 ◽  
Author(s):  
Rongjian Pan ◽  
Aitao Tang ◽  
Yurong Wang ◽  
Xiaoyong Wu ◽  
Lu Wu
Keyword(s):  
Mechanical Properties ◽  
First Principles ◽  
Stacking Fault ◽  
Alloying Elements ◽  
First Principles Calculations ◽  
Generalized Stacking Fault ◽  
Stacking Fault Energies

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

Crystals ◽  
2018 ◽  
Vol 8 (9) ◽  
pp. 364 ◽  
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.

scholarly journals Effect of alloying elements on the stacking fault energies of dilute al-based alloys

2018 ◽  
Vol 54 (2) ◽  
pp. 185-196 ◽  
Author(s):  
Q. Gao ◽  
H. Zhang ◽  
R. Yang ◽  
Z. Fan ◽  
Y. Liu ◽  
...  
Keyword(s):  
Shear Deformation ◽  
Systematic Study ◽  
First Principles ◽  
Theoretical Data ◽  
Stacking Fault ◽  
Alloying Elements ◽  
First Principles Calculations ◽  
Equilibrium Volume ◽  
Stacking Fault Energies ◽  
Insight Into

A systematic study of the stacking fault energy (?SF) for the dilute Al-based alloys (Al23X, Al47X and Al71X, where X = Al, Ag, Be, Ca, Cd, Co, Cu, Cr, Fe, Ga, Ge, Hf, In, K, La, Li, Mn, Mg, Ni, Na, Pb, Sc, Sn, Sr, Si, Ti, V, Zn, and Zr) has been performed by means of first-principles calculations. Alias shear deformation is adopted in the present investigations. The presently calculated ?SF for Al is in favorable accordance with experimental and other theoretical data. For the targeted elements, the calculations indicate that Na, Si, K, Ca, Sc, Ga, Ge, Sr, Zr, In, Sn, La, Hf, and Pb, in any concentration we considered, decrease the ?SF of Al, while Ag, Be, Cd, Co, Cu, Cr, Fe, Li, Mn, Mg, Ni, Ti, V, and Zn increase the ?SF of Al, when the concentration of alloying elements is 1.39 at. % in the system. With increasing concentration of alloying elements, Li, Mg, V, Ti, and Cd change from increasing the ?SF of Al to decreasing it, based on present investigations. Among the alloying elements, which decrease the ?SF of Al, La decreases the ?SF most significantly. It is also found that the ?SF of Al-X generally decreases with the increase of equilibrium volume. The results obtained in the present work provide an insight into the design of Al based alloys.

scholarly journals Atomic structure, electronic properties and generalized stacking fault energy of diamond/c-BN multilayer

RSC Advances ◽  
2017 ◽  
Vol 7 (47) ◽  
pp. 29599-29605 ◽  
Author(s):  
Zijun Lin ◽  
Xianghe Peng ◽  
Cheng Huang ◽  
Tao Fu ◽  
Zhongchang Wang
Keyword(s):  
Electronic Properties ◽  
Atomic Structure ◽  
First Principles ◽  
Stacking Fault ◽  
Stacking Fault Energy ◽  
First Principles Calculations ◽  
Atomic Structures ◽  
Generalized Stacking Fault ◽  
Stacking Fault Energies ◽  
Generalized Stacking Fault Energy

The atomic structures, electronic properties and generalized stacking fault energies of the diamond/c-BN multilayer are investigated systematically with first-principles calculations.

Hydrogen influence on generalized stacking fault energies of Zr {0001} basal plane: a first-principles study

RSC Advances ◽  
2016 ◽  
Vol 6 (59) ◽  
pp. 54371-54376 ◽  
Author(s):  
Songjun Hou ◽  
Huaping Lei ◽  
Zhi Zeng
Keyword(s):  
Chemical Bonding ◽  
First Principles ◽  
Basal Plane ◽  
Stacking Fault ◽  
First Principles Calculations ◽  
Bonding Analysis ◽  
First Principles Study ◽  
Generalized Stacking Fault ◽  
Stacking Fault Energies

The influence of hydrogen on the Generalized Stacking Fault (GSF) energies of the {0001} basal plane along the 〈101̄0〉 and 〈112̄0〉 directions in HCP Zr has been investigated by using the first-principles calculations and the chemical bonding analysis.

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