scholarly journals Zigzag Dissociation Mode of 〈c + a〉 Dislocations on the 101¯1  Plane in Magnesium Alloys

2020 ◽  
Vol 2020 ◽  
pp. 1-5
Author(s):  
Hao Sun ◽  
Zhigang Ding ◽  
Shuang Li ◽  
Xinping Zhang ◽  
Enrique J. Lavernia ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnesium Alloys ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Stacking Fault ◽  
Low Energy ◽  
Slip Trace ◽  
Functional Theory ◽  
Fundamental Understanding ◽  
Hexagonal Closed Packed

Fundamental understanding of the dissociation mode of 〈c + a〉 dislocations on the 101¯1 plane is required before the goal of improving the ductility of Mg alloys attained. In this study, our density-functional theory calculations reveal that the atoms in the 101¯1 plane slip along a zigzag trace through a low-energy pathway. We thus propose a novel zigzag dissociation mode based on this slip trace. In particular, the shuffling motion of atoms is observed at the position of stable stacking fault, which is closely related to the c/a ratio of the hexagonal closed-packed lattices.

scholarly journals Generalised stacking fault energies of copper alloys - density functional theory calculations

2019 ◽  
Vol 55 (2) ◽  
pp. 271-282
Author(s):  
M. Muzyk ◽  
K.J. Kurzydłowski
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Copper Alloys ◽  
Density Functional Theory Calculations ◽  
Stacking Fault ◽  
Alloying Element ◽  
Functional Theory ◽  
Work Hardening Rate ◽  
Stacking Fault Energies

Generalised stacking fault energies of copper alloys have been calculated using density functional theory. Stacking fault energy of copper alloys is correlated with the d?electrons number of transition metal alloying element. The tendency to twiningis also modified by the presence of alloying element in the deformation plane. The results suggest that Cu ?transition metal alloys with such elements as Cr, Mo, W, Mn, Re are expected to exhibit great work hardening rate due to the tendency to emission of the partial dislocations.

scholarly journals The influence of alloying on the stacking fault energy of gold from density functional theory calculations

2021 ◽  
Vol 188 ◽  
pp. 110236
Author(s):  
Anuj Goyal ◽  
Yangzhong Li ◽  
Aleksandr Chernatynskiy ◽  
Jay. S. Jayashankar ◽  
Michael C. Kautzky ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Stacking Fault ◽  
Stacking Fault Energy ◽  
Functional Theory

scholarly journals Generalized Stacking Fault Energies of Aluminum Alloys–Density Functional Theory Calculations

Metals ◽  
2018 ◽  
Vol 8 (10) ◽  
pp. 823 ◽  
Author(s):  
Marek Muzyk ◽  
Zbigniew Pakieła ◽  
Krzysztof J. Kurzydłowski
Keyword(s):  
Density Functional Theory ◽  
Aluminum Alloys ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Stacking Fault ◽  
Functional Theory ◽  
Partial Dislocations ◽  
Work Hardening Rate ◽  
Generalized Stacking Fault ◽  
Stacking Fault Energies

Generalized stacking fault energies of aluminum alloys were calculated using density functional theory. Stacking fault energy of aluminum alloys was correlated with the d-electrons number of transition metal alloying elements. The tendency to twinning is also modified by the presence of the alloying element in the deformation plane. Our results suggest that Al alloys, with such elements as Zr, Nb, Y, Mo, Ta, and Hf, are expected to exhibit a strong work hardening rate due to emission of the partial dislocations.

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

scholarly journals Complex magnetism of the two-dimensional antiferromagnetic Ge2F: from a Néel spin-texture to a potential antiferromagnetic skyrmion

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8654-8663
Author(s):  
Fatima Zahra Ramadan ◽  
Flaviano José dos Santos ◽  
Lalla Btissam Drissi ◽  
Samir Lounis
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Low Energy ◽  
Two Dimensional ◽  
Functional Theory ◽  
2D Material ◽  
Energy Models ◽  
Spin Texture

Based on density functional theory combined with low-energy models, we explore the magnetic properties of a hybrid atomic-thick two-dimensional (2D) material made of germanene doped with fluorine atoms in a half-fluorinated configuration (Ge2F).

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