Significance of crystal habit sphericity in the determination of the impact sensitivity of bistetrazole-based energetic salts

CrystEngComm ◽  
2018 ◽  
Vol 20 (38) ◽  
pp. 5718-5725 ◽  
Author(s):  
Sergey V. Bondarchuk
Keyword(s):  
First Principles ◽  
Impact Sensitivity ◽  
Crystal Habit ◽  
First Principles Calculations ◽  
Empirical Function ◽  
Energetic Salts ◽  
The Impact ◽  
Impact Sensitivities

The effect of crystal habit sphericity (Ψ) on impact sensitivity is described quantitatively. The developed empirical function (Ω), which includes five quantities obtained from first-principles calculations, correlates well with the experimentally measured impact sensitivities of 20 crystalline energetic salts based on 5,5′-bistetrazole derivatives.

scholarly journals The effect of ionic defect interactions on the hydration of yttrium-doped barium zirconate

2021 ◽  
Author(s):  
Sebastian Eisele ◽  
Fabian M. Draber ◽  
Steffen Grieshammer
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
First Principles ◽  
Barium Zirconate ◽  
First Principles Calculations ◽  
Defect Interactions ◽  
The Impact ◽  
Ionic Defect

First principles calculations and Monte Carlo simulations reveal the impact of defect interactions on the hydration of barium-zirconate.

Determination of spin-wave stiffness in the Fe-Si system using first-principles calculations

2021 ◽  
Vol 104 (6) ◽  
Author(s):  
Matteo Rinaldi ◽  
Matous Mrovec ◽  
Manfred Fähnle ◽  
Ralf Drautz
Keyword(s):  
Spin Wave ◽  
First Principles ◽  
First Principles Calculations

Crystal structure determination of Hägg carbide,χ-Fe5C2by first-principles calculations and Rietveld refinement

2012 ◽  
Vol 227 (4) ◽  
pp. 207-220 ◽  
Author(s):  
Andreas Leineweber ◽  
Shunli Shang ◽  
Zi-Kui Liu ◽  
Marc Widenmeyer ◽  
Rainer Niewa
Keyword(s):  
Crystal Structure ◽  
Rietveld Refinement ◽  
Structure Determination ◽  
First Principles ◽  
Crystal Structure Determination ◽  
First Principles Calculations

Atomic structures and electronic properties of Ta-doped 2H-NbSe2

RSC Advances ◽  
2014 ◽  
Vol 4 (101) ◽  
pp. 57541-57546 ◽  
Author(s):  
Hongping Li ◽  
Shuai Liu ◽  
Lin Chen ◽  
Jun Wu ◽  
Peng Zhang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Atomic Structures ◽  
The Impact ◽  
Ta Doping

First-principles calculations are conducted to investigate the impact of Ta doping on the atomistic structures and electronic properties of the technologically relevant 2H-NbSe2.

scholarly journals Carrier-mediated ferromagnetism in two-dimensional PtS2

RSC Advances ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 952-957 ◽  
Author(s):  
Konstantina Iordanidou ◽  
Michel Houssa ◽  
Clas Persson
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Hole Doping ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Functional Theory ◽  
The Impact

Using first principles calculations based on density functional theory the impact of hole doping on the magnetic and electronic properties of two dimensional PtS2 is studied.

scholarly journals Determination of Compton profiles at solid surfaces from first-principles calculations

2007 ◽  
Vol 75 (1) ◽  
Author(s):  
Christoph Lemell ◽  
Andres Arnau ◽  
Joachim Burgdörfer
Keyword(s):  
First Principles ◽  
Solid Surfaces ◽  
First Principles Calculations

Impact of Dopants on the PbTe Thermoelectric Efficiency

2010 ◽  
Vol 1267 ◽  
Author(s):  
Ka Xiong ◽  
Rahul P Gupta ◽  
John B White ◽  
Bruce Gnade ◽  
Kyeongjae Cho
Keyword(s):  
Experimental Data ◽  
Electronic Structure ◽  
Charge State ◽  
First Principles ◽  
First Principles Calculations ◽  
Defect Level ◽  
Thermoelectric Efficiency ◽  
Group Iii ◽  
The Impact

AbstractWe investigated the impact of doping group III elements (Al, Ga, In and Tl) on the electronic structure of PbTe by first principles calculations. The impurity-induced defect level changes with respect to the charge state of the impurity. We find that among the four elements, Tl is the best candidate for the enhancement of thermoelectric efficiency, consistent with the experimental data.

scholarly journals Magnetically driven short-range order can explain anomalous measurements in CrCoNi

2021 ◽  
Vol 118 (13) ◽  
pp. e2020540118
Author(s):  
Flynn Walsh ◽  
Mark Asta ◽  
Robert O. Ritchie
Keyword(s):  
First Principles ◽  
Short Range ◽  
Short Range Order ◽  
Nearest Neighbor ◽  
Range Order ◽  
Magnetic Interactions ◽  
First Principles Calculations ◽  
Principal Element ◽  
The Impact ◽  
Magnetically Aligned

The presence, nature, and impact of chemical short-range order in the multi-principal element alloy CrCoNi are all topics of current interest and debate. First-principles calculations reveal that its origins are fundamentally magnetic, involving repulsion between like-spin Co–Cr and Cr–Cr pairs that is complemented by the formation of a magnetically aligned sublattice of second-nearest-neighbor Cr atoms. Ordering models following these principles are found to predict otherwise anomalous experimental measurements concerning both magnetization and atomic volumes across a range of compositions. In addition to demonstrating the impact of magnetic interactions and resulting chemical rearrangement, the possible explanation of experiments would imply that short-range order of this type is far more prevalent than previously realized.

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