Phase diagram of water–methane by first-principles thermodynamics: discovery of MH-IV and MH-V hydrates

2017 ◽  
Vol 19 (24) ◽  
pp. 15996-16002 ◽  
Author(s):  
Xiaoxiao Cao ◽  
Yingying Huang ◽  
Xue Jiang ◽  
Yan Su ◽  
Jijun Zhao
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
Monte Carlo ◽  
Energy Storage ◽  
First Principles ◽  
Methane Hydrate ◽  
Density Functional ◽  
Functional Theory ◽  
Packing Algorithm

We disclose a new dense methane hydrate phases (MH-IV) using the Monte-Carlo packing algorithm and density-functional theory (DFT) optimization, which is superior to previous reported filled ices to apply to energy storage.

scholarly journals The stability and electronic and photocatalytic properties of the ZnWO4 (010) surface determined from first-principles and thermodynamic calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (38) ◽  
pp. 23477-23490
Author(s):  
Yonggang Wu ◽  
Jihua Zhang ◽  
Bingwei Long ◽  
Hong Zhang
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Thermodynamic Calculations ◽  
Photocatalytic Properties ◽  
Thermodynamic Approach ◽  
Functional Theory ◽  
Stability Phase Diagram ◽  
The Stability

The ZnWO4 (010) surface termination stability is studied using a density functional theory-based thermodynamic approach. The stability phase diagram shows that O-Zn, DL-W, and DL-Zn terminations of ZnWO4 (010) can be stabilized.

Energetics and Structural Investigation of Double-Walled Carbon and Silicon Nanotubes

2000 ◽  
Vol 633 ◽  
Author(s):  
Solange B. Fagan ◽  
Daniela S. Sartor ◽  
R. Mota ◽  
R. J. Baierle ◽  
Antônio J. R. da Silva ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
First Principles ◽  
Density Functional ◽  
Structural Investigation ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Empirical Potential ◽  
Silicon Nanotubes ◽  
Cohesive Energies

AbstractUsing two different approaches: Monte Carlo simulations with Tersoff empirical potential and first principles calculations, the energetics and the structural properties of double-walled carbon and silicon nanotubes are investigated. Through Tersoff potential, the changes on cohesive energies for the Si and C systems are determined for several outer tubules for a fixed inner tube. Adopting first principles calculations, based on density functional theory, the trends, in terms of the cohesive energies, are compared with the corresponding obtained results using Tersoff empirical potential. The structures, specially of the most stable double-walled nanotubes, are discussed.

scholarly journals Revisiting the zero-temperature phase diagram of stoichiometric SrCoO3 with first-principles methods

2016 ◽  
Vol 18 (44) ◽  
pp. 30686-30695 ◽  
Author(s):  
Pablo Rivero ◽  
Claudio Cazorla
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Temperature Phase ◽  
Zero Temperature ◽  
Functional Theory ◽  
Temperature Phase Diagram ◽  
Content Of Oxygen

By using first-principles methods based on density functional theory we revisited the zero-temperature phase diagram of stoichiometric SrCoO3, a ferromagnetic metallic perovskite that undergoes significant structural, electronic, and magnetic changes as its content of oxygen is decreased.

scholarly journals Characterizing modulated structures with first-principles calculations: a unified superspace scheme of ordering in mullite

2019 ◽  
Vol 75 (2) ◽  
pp. 260-272 ◽  
Author(s):  
Paul Benjamin Klar ◽  
Iñigo Etxebarria ◽  
Gotzon Madariaga
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Complex Nature ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Modulated Structures ◽  
Total Energies ◽  
The Ideal

The benefit of computational methods applying density functional theory for the description and understanding of modulated crystal structures is investigated. A method is presented which allows one to establish, improve and test superspace models including displacive and occupational modulation functions from first-principles calculations on commensurate structures. The total energies of different configurations allow one to distinguish stable and less stable structure models. The study is based on a series of geometrically optimized superstructures of mullite (Al4+2x Si2−2x O10−x ) derived from the superspace group Pbam(α0½)0ss. Despite the disordered and structurally complex nature of mullite, the calculations on ordered superstructures are very useful for determining the ideal Al/Si ordering in mullite, extracting atomic modulation functions as well as understanding the SiO2–Al2O3 phase diagram. The results are compared with experimentally established models which confirm the validity and utility of the presented method.

Intrinsic magnetism and biaxial strain tuning in two-dimensional metal halides V3X8 (X = F, Cl, Br, I) from first principles and Monte Carlo simulation

2019 ◽  
Vol 21 (22) ◽  
pp. 11731-11739 ◽  
Author(s):  
Haibo Xiao ◽  
Xiaonan Wang ◽  
Ruilong Wang ◽  
Lingfang Xu ◽  
Shiheng Liang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
First Principles ◽  
Density Functional ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Biaxial Strain ◽  
Functional Theory ◽  
Crystalline Metal

A novel family of two-dimensional (2D) crystalline metal superhalogens V3X8 (X = F, Cl, Br, I) with intrinsic magnetism was predicted using first-principles calculations in the framework of density functional theory (DFT).

scholarly journals Arrangement in La1/3NbO3 Obtained by First-Principles Density Functional Theory with Cluster Expansion and Monte Carlo Simulation

2020 ◽  
Vol 124 (18) ◽  
pp. 9746-9754
Author(s):  
Zijian Yang ◽  
Robyn E. Ward ◽  
Naoto Tanibata ◽  
Hayami Takeda ◽  
Masanobu Nakayama ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Cluster Expansion ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory

scholarly journals Chemical short-range order in derivative Cr–Ta–Ti–V–W high entropy alloys from the first-principles thermodynamic study

2020 ◽  
Vol 22 (41) ◽  
pp. 23929-23951
Author(s):  
Damian Sobieraj ◽  
Jan S. Wróbel ◽  
Tomasz Rygier ◽  
Krzysztof J. Kurzydłowski ◽  
Osman El Atwani ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
First Principles ◽  
Short Range ◽  
Density Functional ◽  
Short Range Order ◽  
High Entropy Alloys ◽  
Functional Theory ◽  
High Entropy ◽  
Short Range Ordering

Density Functional Theory (DFT), Cluster Expansion and Monte Carlo simulations have been carried out to investigate the short-range ordering in high-entropy alloys in Cr–Ta–Ti–V–W system as a function of temperature and composition.

First-principles study of the binary intermetallics in the Au–Rb system

2014 ◽  
Vol 28 (14) ◽  
pp. 1450112
Author(s):  
Achraf Benmechri ◽  
Yassine Djaballah ◽  
Ahmed Said Amer ◽  
Aissa Belgacem-Bouzida ◽  
Hichem Bouderba
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
Phase Diagrams ◽  
Ground State ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
First Principles Study ◽  
Projector Augmented Wave

First-principles calculations within density functional theory (DFT) with the projector augmented wave (PAW) technique were used to investigate the stabilities of intermetallics in the Au – Rb system at 0 K. Four intermetallics: Au 7 Rb 3, Au 3 Rb 2, Au 5 Rb and AuRb were investigated in their observed experimental structures. The Au 2 Rb compound, reported in the Au – Rb phase diagrams without specifying explicitly its structure, was also investigated by inspecting several hypothetical structures. A suspect compound ( AuRb 2) was also investigated. Results show that: (i) The Au 3 Rb 2 and Au 7 Rb 3 compounds, which were never reported in any Au – Rb phase diagram, are stable at 0 K. (ii) The Au 2 Rb compound is not a ground state for all the tested structures. (iii) Stability of the Au 5 Rb and AuRb compounds was confirmed. (iv) The new compound AuRb 2, not yet reported experimentally, is found mechanically stable at 0 K.

The Damping Term, from First Principles

2017 ◽  
Author(s):  
Olle Eriksson ◽  
Anders Bergman ◽  
Lars Bergqvist ◽  
Johan Hellsvik
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Spin Dynamics ◽  
Damping Term ◽  
Functional Theory ◽  
Basic Principles ◽  
Sham Equation ◽  
Damping Parameter ◽  
Simulation Cell

In the previous chapters we described the basic principles of density functional theory, gave examples of how accurate it is to describe static magnetic properties in general, and derived from this basis the master equation for atomistic spin-dynamics; the SLL (or SLLG) equation. However, one term was not described in these chapters, namely the damping parameter. This parameter is a crucial one in the SLL (or SLLG) equation, since it allows for energy and angular momentum to dissipate from the simulation cell. The damping parameter can be evaluated from density functional theory, and the Kohn-Sham equation, and it is possible to determine its value experimentally. This chapter covers in detail the theoretical aspects of how to calculate theoretically the damping parameter. Chapter 8 is focused, among other things, on the experimental detection of the damping, using ferromagnetic resonance.

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