Modelling of phase diagrams of nanoalloys with complex metallic phases: application to Ni–Sn

2015 ◽  
Vol 17 (42) ◽  
pp. 28200-28210 ◽  
Author(s):  
A. Kroupa ◽  
T. Káňa ◽  
J. Buršík ◽  
A. Zemanová ◽  
M. Šob
Keyword(s):  
Ab Initio ◽  
Phase Diagrams ◽  
Size Dependent ◽  
Surface Stresses ◽  
Novel Method

A novel method for modelling of size-dependent phase diagrams combines the CALPHAD method and ab initio calculations of surface stresses.

A new approach to construct bulk and size-dependent continuous binary solution phase diagrams of alloys

RSC Advances ◽  
2015 ◽  
Vol 5 (117) ◽  
pp. 96323-96327 ◽  
Author(s):  
N. Zhao ◽  
Y. Q. He ◽  
C. C. Yang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Phase Diagrams ◽  
Binary Solution ◽  
Solution Phase ◽  
Dynamics Simulation ◽  
New Approach ◽  
Size Dependent

In this work, we report a new approach to construct both bulk and size-dependent continuous binary solution phase diagrams (e.g. the Au–Ag system) by combining ab initio molecular dynamics simulation and nanothermodynamics modeling.

scholarly journals Exploring PtSO4 and PdSO4 phases: an evolutionary algorithm based investigation

2015 ◽  
Vol 17 (27) ◽  
pp. 18146-18151 ◽  
Author(s):  
Hom Sharma ◽  
Vinit Sharma ◽  
Tran Doan Huan
Keyword(s):  
Ab Initio ◽  
Evolutionary Algorithm ◽  
Phase Diagrams ◽  
Temperature Phase

New phases of PtSO4 and PdSO4 are identified and their pressure–temperature phase diagrams are constructed using ab initio calculations.

scholarly journals The phase diagrams of KCaF3 and NaMgF3 by ab initio simulations

2017 ◽  
Vol 45 (4) ◽  
pp. 311-322 ◽  
Author(s):  
Clément Jakymiw ◽  
Lidunka Vočadlo ◽  
David P. Dobson ◽  
Edward Bailey ◽  
Andrew R. Thomson ◽  
...  
Keyword(s):  
Ab Initio ◽  
Phase Diagrams ◽  
Ab Initio Simulations

Ab initio phase diagrams of Hf–O, Zr–O and Y–O: a comparative study

2019 ◽  
Vol 213 ◽  
pp. 321-337 ◽  
Author(s):  
Konstantin Z. Rushchanskii ◽  
Stefan Blügel ◽  
Marjana Ležaić
Keyword(s):  
Comparative Study ◽  
Ab Initio ◽  
Phase Diagrams ◽  
Resistive Switching ◽  
Binary Oxides ◽  
Host Materials ◽  
Evolutionary Simulations ◽  
Switching Devices

We present phase diagrams of binary oxides, Hf–O, Zr–O and Y–O, obtained by ab initio evolutionary simulations, in order to explore possible metastable crystalline suboxide structures which could be quenched during the electroforming processes within the conductive filaments in stoichiometric HfO2, ZrO2 and Y2O3 host materials, in resistive switching devices.

Ab-initio and Multiscale Study of Surface Stresses from Alkanethiolate Self-Assembled Monolayers on Gold

2010 ◽  
Author(s):  
Chuin-Shan Chen ◽  
Chia-Ching Chou ◽  
Shu-Wei Chang ◽  
Jane W. Z. Lu ◽  
Andrew Y. T. Leung ◽  
...  
Keyword(s):  
Ab Initio ◽  
Self Assembled Monolayers ◽  
Surface Stresses ◽  
Assembled Monolayers ◽  
Self Assembled

An ab initio study of the size-dependent mechanical behavior of single-walled AlN nanotubes

2015 ◽  
Vol 45 ◽  
pp. 30-34 ◽  
Author(s):  
Jun-Hua Hao ◽  
Yu-Fang Wang ◽  
Yu-Hua Yin ◽  
Run Jiang ◽  
Yun-Feng Wang ◽  
...  
Keyword(s):  
Mechanical Behavior ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Size Dependent

scholarly journals Size Dependent Phase Diagrams of Nickel-Carbon Nanoparticles

2015 ◽  
Vol 115 (20) ◽  
Author(s):  
Y. Magnin ◽  
A. Zappelli ◽  
H. Amara ◽  
F. Ducastelle ◽  
C. Bichara
Keyword(s):  
Phase Diagrams ◽  
Carbon Nanoparticles ◽  
Size Dependent
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