scholarly journals Thermodynamic stability and vibrational anharmonicity of black phosphorene - beyond quasi-harmonic analysis

2020 ◽  
Author(s):  
Anees Pazhedath
Keyword(s):  
Harmonic Analysis ◽  
Thermodynamic Stability ◽  
Vibrational Anharmonicity ◽  
Black Phosphorene

Representation Theory and Harmonic Analysis of Wreath Products of Finite Groups

2009 ◽  
Author(s):  
Tullio Ceccherini-Silberstein ◽  
Fabio Scarabotti ◽  
Filippo Tolli
Keyword(s):  
Representation Theory ◽  
Harmonic Analysis ◽  
Finite Groups ◽  
Wreath Products

Classical and Multilinear Harmonic Analysis

2009 ◽  
Author(s):  
Camil Muscalu ◽  
Wilhelm Schlag
Keyword(s):  
Harmonic Analysis

Atomistic simulation of the uniaxial compression of black phosphorene nanotubes

2018 ◽  
Author(s):  
Van-Trang Nguyen ◽  
Minh-Quy Le
Keyword(s):  
Finite Element Method ◽  
Molecular Dynamics ◽  
Finite Element ◽  
Uniaxial Compression ◽  
Critical Stress ◽  
Atomistic Simulation ◽  
Critical Strain ◽  
Bond Breaking ◽  
Black Phosphorene ◽  
Weber Potential

We study through molecular dynamics finite element method with Stillinger-Weber potential the uniaxial compression of (0, 24) armchair and (31, 0) zigzag black phosphorene nanotubes with approximately equal diameters. Young's modulus, critical stress and critical strain are estimated with various tube lengths. It is found that under uniaxial compression the (0, 24) armchair black phosphorene nanotube buckles, whereas the failure of the (31, 0) zigzag one is caused by local bond breaking near the boundary.

Using a Software Application to Evaluation Thermodynamic Stability on the Example of Iron

2019 ◽  
Vol 24 (3) ◽  
pp. 309-312
Author(s):  
Aleksandr S. Gulyaev ◽  
◽  
Vladimir B. Koltsov ◽  
Elena A. Sevryukova ◽  
◽  
...  
Keyword(s):  
Thermodynamic Stability ◽  
Software Application

Theoretical and Experimental Evaluation of the Effect of Fluorinated Substituent on the Topological Landscape and Thermodynamic Stability of Zeolitic Imidazolate Framework Polymorphs

2018 ◽  
Author(s):  
Mihails Arhangelskis ◽  
Athanassis Katsenis ◽  
Novendra Novendra ◽  
Zamirbek Akimbekov ◽  
Dayaker Gandrath ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Mechanochemical Synthesis ◽  
Thermodynamic Stability ◽  
Experimental Evaluation ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Zeolitic Imidazolate Framework ◽  
Functional Theory ◽  
Calorimetric Measurements ◽  
And Calorimetry

By combining mechanochemical synthesis and calorimetry with theoretical calculations, we demonstrate that dispersion-corrected periodic density functional theory (DFT) can accurately survey the topological landscape and predict relative energies of polymorphs for a previously inaccessible fluorine-substituted zeolitic imidazolate framework (ZIF). Experimental screening confirmed two out of three theoretically anticipated polymorphs, and the calorimetric measurements provided an excellent match to theoretically calculated energetic difference between them.<br>

Thermodynamic Stability of Hexagonal and Rhombohedral Bn at Cvd Conditions from Van der Waals Corrected First Principles Calculations

2019 ◽  
Author(s):  
Henrik Pedersen ◽  
Björn Alling ◽  
Hans Högberg ◽  
Annop Ektarawong
Keyword(s):  
Thin Films ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Stability

Thin films of boron nitride (BN), particularly the sp<sup>2</sup>-hybridized polytypes hexagonal BN (h-BN) and rhombohedral BN (r-BN) are interesting for several electronic applications given band gaps in the UV. They are typically deposited close to thermal equilibrium by chemical vapor deposition (CVD) at temperatures and pressures in the regions 1400-1800 K and 1000-10000 Pa, respectively. In this letter, we use van der Waals corrected density functional theory and thermodynamic stability calculations to determine the stability of r-BN and compare it to that of h-BN as well as to cubic BN and wurtzitic BN. We find that r-BN is the stable sp<sup>2</sup>-hybridized phase at CVD conditions, while h-BN is metastable. Thus, our calculations suggest that thin films of h-BN must be deposited far from thermal equilibrium.

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