Silicide phase formation by Mg deposition on amorphous Si. Ab initio calculations, growth process and thermal stability

2019 ◽  
Vol 778 ◽  
pp. 514-521
Author(s):  
S.A. Dotsenko ◽  
Yu.V. Luniakov ◽  
A.S. Gouralnik ◽  
A.K. Gutakovskii ◽  
N.G. Galkin
Keyword(s):  
Thermal Stability ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Phase Formation ◽  
Growth Process ◽  
Silicide Phase ◽  
Amorphous Si

Vacancies and substitutional defects in multicomponent diboride Ti0.25Zr0.25Hf0.25Ta0.25B2: First-principle study

2021 ◽  
Author(s):  
Martin Matas ◽  
Alireza Farhadizadeh ◽  
Jiri Houska
Keyword(s):  
Experimental Data ◽  
Thermal Stability ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
High Thermal Stability ◽  
First Principle ◽  
Electrically Conductive ◽  
Different Types ◽  
Substitutional Defects ◽  
Formation Energies

Abstract We study the hard and electrically conductive multicomponent diboride Ti0.25Zr0.25Hf0.25Ta0.25B2 with high thermal stability by ab initio calculations. We focus on the effect of defects (either vacancies or C atoms, both relevant for numerous experiments including our own) on material characteristics. Different types, concentrations and distributions of defects were investigated, and the configurations leading to the lowest formation energies were identified. We show that the replacement of B by C is more unfavorable than the formation of B vacancies. We show that vacancies prefer to coalesce into a larger planar void, minimizing the number of broken B B bonds and the volume per atom, while carbon substitutions at boron sites do not prefer coalescence and tend to minimize the number of C-C bonds. We show the effect of vacancies on mechanical and electronic properties, and use the results to explain experimental data.

Phase formation of Nb2AlC investigated by combinatorial thin film synthesis and ab initio calculations

2017 ◽  
Vol 37 (1) ◽  
pp. 35-41 ◽  
Author(s):  
Lin Shang ◽  
Moritz to Baben ◽  
Konda Gokuldoss Pradeep ◽  
Stefanie Sandlöbes ◽  
Marshal Amalraj ◽  
...  
Keyword(s):  
Thin Film ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Phase Formation ◽  
Film Synthesis

Surface Nucleation and Template Growth of Ti Silicides

1995 ◽  
Vol 402 ◽  
Author(s):  
R. T. Tung
Keyword(s):  
Low Temperature ◽  
Phase Formation ◽  
Nucleation And Growth ◽  
Silicide Phase ◽  
Formation Temperature ◽  
Low Resistivity ◽  
Surface Nucleation ◽  
Amorphous Si ◽  
Very Low Temperature

AbstractThe direct nucleation and growth of Ti silicide on the surfaces of Si(100) and amorphous Si were studied. Silicide phase formation depended on the temperature and the stoichiometry of deposition and the crystallinity of the substrate. A very low temperature, − 500°C, for the nucleation of the low-resistivity C54-TiSi2 phase was observed on amorphous Si. Stoichiometric and uniform TiSi2 layers were grown with the depositions of pure Ti. On crystalline Si, uniform TiSi2 layers were also grown at ∼ 500°C with a co-deposited template layer. The much reduced C54 formation temperature is discussed in terms of a possible circumvention of precursor amorphous silicide phases during surface nucleation.

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
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