scholarly journals Finite-temperature interplay of structural stability, chemical complexity, and elastic properties of bcc multicomponent alloys from ab initio trained machine-learning potentials

2021 ◽  
Vol 5 (7) ◽  
Author(s):  
Konstantin Gubaev ◽  
Yuji Ikeda ◽  
Ferenc Tasnádi ◽  
Jörg Neugebauer ◽  
Alexander V. Shapeev ◽  
...  
Keyword(s):  
Machine Learning ◽  
Ab Initio ◽  
Elastic Properties ◽  
Structural Stability ◽  
Finite Temperature ◽  
Multicomponent Alloys ◽  
Chemical Complexity

Ab Initio Study on the Structural Stability and Elastic Properties of Tungsten Borides with Hexagonal Structure

2011 ◽  
Vol 378-379 ◽  
pp. 715-718
Author(s):  
Xue Wen Xu ◽  
Xiao Yu ◽  
Long Hu ◽  
Zun Ming Lu ◽  
Cheng Chun Tang
Keyword(s):  
Shear Modulus ◽  
Bulk Modulus ◽  
Ab Initio ◽  
Elastic Properties ◽  
Structural Stability ◽  
Hexagonal Structure ◽  
First Principle ◽  
Stiffness Coefficient ◽  
First Principle Calculations ◽  
Tungsten Borides

In this paper, we have investigated the structural stability and elastic properties of four tungsten borides with the hexagonal structure by the first principle calculations. The results indicated that m-WB2 and c-WB2 were stable in thermodynamics and structure. The stiffness coefficient and modulus of the stable compounds were also calculated and were compared with those of the typical MAX ceramics. The computed ratios of bulk-to-shear-modulus and bulk-modulus-to-c44 showed that m-WB2 and c-WB2 were ductile.

Anisotropy of elastic properties, the degree of ionicity and structural stability of single crystals with lattice type NaCl, CsCl and CaF2

2014 ◽  
Vol 35 (0) ◽  
pp. 8-17
Author(s):  
М. Раранський ◽  
В. Балазюк ◽  
М. Мельник ◽  
О. Горда ◽  
М. Гунько
Keyword(s):  
Single Crystals ◽  
Elastic Properties ◽  
Structural Stability ◽  
Lattice Type

scholarly journals Modulating the thermal and structural stability of gallenene via variation of atomistic thickness

2021 ◽  
Author(s):  
Stephanie Lambie ◽  
Krista G. Steenbergen ◽  
Nicola Gaston
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Structural Stability ◽  
Variable Thickness

Using ab initio molecular dynamics, we show that a recently discovered form of 2D Ga—gallenene—exhibits highly variable thickness dependent properties.

Germanene: a new electronic gas sensing material

RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102264-102271 ◽  
Author(s):  
Sanjeev K. Gupta ◽  
Deobrat Singh ◽  
Kaptansinh Rajput ◽  
Yogesh Sonvane
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural Stability ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory ◽  
Adsorption Characteristics ◽  
Sensing Material ◽  
Gas Molecules

The structural stability and electronic properties of the adsorption characteristics of several toxic gas molecules (NH3, SO2 and NO2) on a germanene monolayer were investigated using density functional theory (DFT) based on an ab initio method.

scholarly journals Ab Initio Molecular Dynamical Investigation of the Finite Temperature Behavior of the Tetrahedral Au19and Au20Clusters

2007 ◽  
Vol 111 (42) ◽  
pp. 10769-10775 ◽  
Author(s):  
Sailaja Krishnamurty ◽  
Ghazal S. Shafai ◽  
D. G. Kanhere ◽  
B. Soulé de Bas ◽  
M. J. Ford
Keyword(s):  
Ab Initio ◽  
Finite Temperature ◽  
Temperature Behavior
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