Proposed truncated Cu–Hf tight-binding potential to study the crystal-to-amorphous phase transition

2010 ◽  
Vol 108 (6) ◽  
pp. 063510 ◽  
Author(s):  
Yuanyuan Cui ◽  
Jiahao Li ◽  
Ye Dai ◽  
Baixin Liu
Keyword(s):  
Phase Transition ◽  
Amorphous Phase ◽  
Tight Binding ◽  
Binding Potential

scholarly journals A Reversible Rocksalt to Amorphous Phase Transition Involving Anion Redox

2018 ◽  
Vol 8 (1) ◽  
Author(s):  
Atsushi Sakuda ◽  
Koji Ohara ◽  
Tomoya Kawaguchi ◽  
Katsutoshi Fukuda ◽  
Koji Nakanishi ◽  
...  
Keyword(s):  
Phase Transition ◽  
Amorphous Phase

scholarly journals External tuning of topological phase transitions induced by interaction driven mass renormalization

2021 ◽  
Author(s):  
Thies Jansen ◽  
Alexander Brinkman
Keyword(s):  
Phase Transition ◽  
Mean Field Theory ◽  
Tight Binding ◽  
Mean Field ◽  
Topological Phase ◽  
Binding Model ◽  
System A ◽  
Topological Phase Transition ◽  
Topological Phases Of Matter ◽  
Electron Interactions

Abstract Electron-electron interactions can be useful for realizing new nontrivial topological phases of matter. Here, we show by means of a tight-binding model and mean field theory how electron-electron interactions can lead to a topological phase transition. By externally adding or removing electrons from the system a band inversion between two bands with dierent parity is induced. This leads to a topological nontrivial phase if spin-orbit coupling is present. Besides the toy-model illustrating this mechanism, we also propose SmB6 as a possible playground for experimentally realizing a topological phase transition by external tuning.

scholarly journals Energy Gaps in BN/GNRs Planar Heterostructure

Materials ◽  
2021 ◽  
Vol 14 (17) ◽  
pp. 5079
Author(s):  
Jinyue Guan ◽  
Lei Xu
Keyword(s):  
Phase Transition ◽  
Boron Nitride ◽  
Band Gap ◽  
Lattice Mismatch ◽  
Tight Binding ◽  
Graphene Nanoribbon ◽  
Band Gaps ◽  
Energy Gaps ◽  
Local Potentials

Using the tight-binding approach, we study the band gaps of boron nitride (BN)/ graphene nanoribbon (GNR) planar heterostructures, with GNRs embedded in a BN sheet. The width of BN has little effect on the band gap of a heterostructure. The band gap oscillates and decreases from 2.44 eV to 0.26 eV, as the width of armchair GNRs, nA, increases from 1 to 20, while the band gap gradually decreases from 3.13 eV to 0.09 eV, as the width of zigzag GNRs, nZ, increases from 1 to 80. For the planar heterojunctions with either armchair-shaped or zigzag-shaped edges, the band gaps can be manipulated by local potentials, leading to a phase transition from semiconductor to metal. In addition, the influence of lattice mismatch on the band gap is also investigated.

scholarly journals Structure Simulation of Nickel Clusters by Transferable Tight－Binding Potential

2000 ◽  
Vol 49 (1) ◽  
pp. 54
Author(s):  
Luo Cheng－lin ◽  
Zhou Yan－huai ◽  
Zhang Yi
Keyword(s):  
Tight Binding ◽  
Binding Potential ◽  
Nickel Clusters ◽  
Structure Simulation

Estimating Ag-Cu Nanoalloy Applicability for PCM Data Recording

2020 ◽  
Vol 310 ◽  
pp. 47-52
Author(s):  
Yuri Ya Gafner ◽  
Svetlana L. Gafner ◽  
Daria A. Ryzhkova
Keyword(s):  
Copper Content ◽  
Removal Rate ◽  
Tight Binding ◽  
Heat Removal ◽  
Binding Potential ◽  
Chemical Compositions ◽  
Internal Structures ◽  
Individual Particles ◽  
Dynamics Method ◽  
Change Memory

The paper studies applicability of individual particles of Ag-Cu nanoalloys as data bits in the next generation memory devices constructed on the phase change memory principle. To fulfill this task, the structure formation was simulated with the molecular dynamics method on cooling from the melt of Ag-Cu nanoparticles of the diameter of 2.0 – 8.0 nm of different chemical compositions (with copper content in the alloy from 10 to 50 percent), based on the modified tight-binding potential (TB-SMA). The authors investigated the influence of the size effects and the heat removal rate on the formation of the clusters structure. The investigation showed that different internal structures can be developed upon cooling from the liquid phase, so there were determined some criteria of their stability. Clusters with copper content of not more than 10% and diameters of more than 6.0 nm were isolated from the entire set of the considered particles.

scholarly journals Three-center tight-binding potential model for C and Si

2015 ◽  
Vol 92 (3) ◽  
Author(s):  
Wen-Cai Lu ◽  
C. Z. Wang ◽  
Li-Zhen Zhao ◽  
Wei Qin ◽  
K. M. Ho
Keyword(s):  
Potential Model ◽  
Tight Binding ◽  
Binding Potential

scholarly journals Parameters Expediting the Thermal Conversion of Ba-Exchanged Zeolite A to Monoclinic Celsian

2010 ◽  
Vol 2010 ◽  
pp. 1-8 ◽  
Author(s):  
A. Marocco ◽  
M. Pansini ◽  
G. Dell'Agli ◽  
S. Esposito
Keyword(s):  
Phase Transition ◽  
Amorphous Phase ◽  
Room Temperature ◽  
Thermal Conversion ◽  
Zeolite A ◽  
Thermal Transformations ◽  
Final Phase ◽  
Temperature Range ◽  
Thermally Treated

Four samples of Ba-exchanged zeolite A, bearing small residual amounts of Na (0.27, 0.43, 0.58, and 0.74 meq/g), were thermally treated in the temperature range 200–1500∘C for times up to 28 hours. The same samples were pressed at 30 and 60 MPa to form cylindrical pellets which were thermally treated at 1300∘C for 5 hours. All materials were characterized by room temperature XRD. The sequence of thermal transformations that Ba-exchanged zeolite A undergoes (zeolite → amorphous phase → hexacelsian → monoclinic celsian) and the strong mineralizing action developed by Na are confirmed. Pressing the Ba-exchanged zeolite A powder-like samples to obtain cylindrical pellets is found to expedite the sluggish final phase transition hexacelsian → monoclinic celsian. The optimum residual Na content of Ba-exchanged zeolite A for transformation into monoclinic celsian is assessed to be between 0.27 and 0.43 meq/g.

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