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-based high-throughput computation for high entropy alloys with short range order

2021 ◽  
pp. 160776
Author(s):  
V. Sorkin ◽  
S. Chen ◽  
Teck L. Tan ◽  
Z.G. Yu ◽  
M. Man ◽  
...  
Keyword(s):  
High Throughput ◽  
First Principles ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
High Entropy Alloys ◽  
High Entropy

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.

Short-range order in liquid N-methylformamide HCONHCH3, as studied by x-ray scattering and density functional theory calculations

2003 ◽  
Vol 119 (8) ◽  
pp. 4419-4427 ◽  
Author(s):  
Férid Hammami ◽  
Mohamed Bahri ◽  
Salah Nasr ◽  
Nejmeddine Jaidane ◽  
Mohamed Oummezzine ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Short Range ◽  
Density Functional ◽  
Short Range Order ◽  
Density Functional Theory Calculations ◽  
Range Order ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

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.

First-Principles Studies on the Component Dependences of High-Entropy Alloys

2011 ◽  
Vol 338 ◽  
pp. 380-383 ◽  
Author(s):  
Shao Qing Wang ◽  
Heng Qiang Ye
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Lattice Structure ◽  
First Principles Calculation ◽  
High Entropy Alloys ◽  
Functional Theory ◽  
High Entropy ◽  
Composition Variation ◽  
The Density Functional Theory

An elabrate study on the structrural and mechanical properties of the five-element FeNiCrCuCo high-entropy alloys is carried out by first-principles calculation within the density-functional theory. The combination application of plane-wave pseudopotentials and alchemical pseudoatom methods is realized to imitate the random elemental lattice occupation in the alloys. The dependence of composition variation to the crystallographic and thermodynamic properties of FeNiCrCuCo alloys in simple BCC and FCC lattices are investigated. The key role of chromium in strengthening the inter-atomic cohesion and stabilizing the lattice structure of HEAs is suggested.

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

Local Lattice Distortion and Chemical Short Range Order in High Entropy Alloys

2020 ◽  
Author(s):  
Yuan-Yuan Tan ◽  
Ming-Yao Su ◽  
Zhou-Can Xie ◽  
Zhong-Jun Chen ◽  
Yu Gong ◽  
...  
Keyword(s):  
Short Range ◽  
Short Range Order ◽  
Lattice Distortion ◽  
Range Order ◽  
High Entropy Alloys ◽  
Local Lattice Distortion ◽  
High Entropy ◽  
Local Lattice
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