Characterisation of the temperature-dependent M1 to R phase transition in W-doped VO2 nanorod aggregates by Rietveld refinement and theoretical modelling

2020 ◽  
Vol 22 (15) ◽  
pp. 7984-7994
Author(s):  
Lei Miao ◽  
Ying Peng ◽  
Dianhui Wang ◽  
Jihui Liang ◽  
Chaohao Hu ◽  
...  
Keyword(s):  
Rietveld Refinement ◽  
First Principles ◽  
Atomic Scale ◽  
Theoretical Modelling ◽  
First Principles Calculations ◽  
Temperature Dependent ◽  
Macro Scale ◽  
Scale Properties ◽  
W Doping ◽  
Synchrotron Xrd

Synchrotron XRD Rietveld refinement is combined with first-principles calculations to probe the effect of W doping on the IMT mechanism in VO2 nanorods, providing insights into the connection between atomic-scale phenomena and macro-scale properties.

scholarly journals The thermal stability of FAPbBr3 nanocrystals from temperature-dependent photoluminescence and first-principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (72) ◽  
pp. 44373-44381
Author(s):  
Xiaozhe Wang ◽  
Qi Wang ◽  
Zhijun Chai ◽  
Wenzhi Wu
Keyword(s):  
First Principles ◽  
First Principle ◽  
First Principles Calculations ◽  
Temperature Dependent ◽  
Time Resolved ◽  
First Principle Calculations ◽  
Steady State Time ◽  
Time Resolved Photoluminescence ◽  
Thermal Stability Of ◽  
Temperature Dependent Photoluminescence

The thermal properties of FAPbBr3 perovskite nanocrystals (PNCs) is investigated by use of temperature-dependent steady-state/time-resolved photoluminescence and first-principle calculations.

scholarly journals Preferential proton conduction along a three-dimensional dopant network in yttrium-doped barium zirconate: a first-principles study

2018 ◽  
Vol 6 (45) ◽  
pp. 22721-22730 ◽  
Author(s):  
Kazuaki Toyoura ◽  
Weijie Meng ◽  
Donglin Han ◽  
Tetsuya Uda
Keyword(s):  
First Principles ◽  
Three Dimensional ◽  
Proton Conduction ◽  
Atomic Scale ◽  
Barium Zirconate ◽  
First Principles Calculations ◽  
First Principles Study

The atomic-scale picture of proton conduction in highly doped barium zirconate has theoretically been clarified using first-principles calculations.

Spin-manipulated phonon dynamics during magnetic phase transitions in triangular lattice antiferromagnet CuCr1−xMgxO2 semiconductor films

RSC Advances ◽  
2016 ◽  
Vol 6 (32) ◽  
pp. 27136-27142 ◽  
Author(s):  
Xurui Li ◽  
Junyong Wang ◽  
Jinzhong Zhang ◽  
Yawei Li ◽  
Zhigao Hu ◽  
...  
Keyword(s):  
Phase Transitions ◽  
First Principles ◽  
Magnetic Phase ◽  
Magnetic Phase Transitions ◽  
First Principles Calculations ◽  
Semiconductor Films ◽  
Temperature Dependent ◽  
Phonon Spectra ◽  
Phonon Dynamics ◽  
Triangular Lattice Antiferromagnet

The temperature-dependent phonon spectra and magnetoresistance of CuCr1−xMgxO2 films have been studied, combined with first-principles calculations.

scholarly journals The Nucleation and the Intrinsic Microstructure Evolution of Martensite from 332113β Twin Boundary in β Titanium: First-Principles Calculations

Metals ◽  
2019 ◽  
Vol 9 (11) ◽  
pp. 1202 ◽  
Author(s):  
Chen ◽  
Ma ◽  
Wang
Keyword(s):  
Twin Boundary ◽  
Microstructure Evolution ◽  
First Principles ◽  
Atomic Scale ◽  
Clear Understanding ◽  
Intermediate Structure ◽  
First Principles Calculations ◽  
Ti Alloys ◽  
Α Phase ◽  
Strength And Ductility

A clear understanding on the inter-evolution behaviors between 332113β twinning and stress-induced martensite (SIM) α″ in β-Ti alloys is vital for improving its strength and ductility concurrently. As the preliminary step to better understand these complex behaviors, the nucleation and the intrinsic microstructure evolution of martensite α″ from 332113β twin boundary (TB) were investigated in pure β-Ti at atomic scale using first-principles calculations in this work. We found the α″ precipitation prefers to nucleate and grow at 332113β TB, with the transformation of 332113β TB→130310α” TB. During this process, α″ precipitation firstly nucleates at 332113β TB and, subsequently, it grows inwards toward the grain interiors. This easy transition may stem from the strong crystallographic correspondence between 332113β and 130310α” TBs, and the region close to the 332113β TB presents the characteristics of intermediate structure between β and α″ phases. Kinetics calculations indicate the α″ phase barrierlessly nucleates at 332113β TB rather than in grain interior, where there is higher critical driving energy. Our calculations provide a unique perspective on the “intrinsic” microstructure evolution of martensite α″ from 332113β TB, which may deepen our understanding on the precipitation of martensite α″ and the inter-evolution behaviors between 332113β twinning and martensite α″ in β-Ti alloys at atomic scale.

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