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.

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.

Generalized stacking fault energies of Cr23C6 carbide: A first-principles study

2019 ◽  
Vol 158 ◽  
pp. 20-25
Author(s):  
Fangfang Xia ◽  
Weiwei Xu ◽  
Lijie Chen ◽  
Shunqing Wu ◽  
Michael D. Sangid
Keyword(s):  
First Principles ◽  
Stacking Fault ◽  
First Principles Study ◽  
Generalized Stacking Fault ◽  
Stacking Fault Energies

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.

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