Effect of off-stoichiometry on the thermal conductivity of amorphous GeTe

2021 ◽  
Author(s):  
M. J. Leng ◽  
B. H. Wu ◽  
A. J. Lu ◽  
L. C. Wu ◽  
C. R. Wang ◽  
...  
Keyword(s):  
Phase Transition ◽  
Thermal Conductivity ◽  
Bond Angle ◽  
Angle Distribution ◽  
Rapid Phase ◽  
Empirical Potential ◽  
Germanium Telluride ◽  
Bond Angle Distribution ◽  
Reversible Phase ◽  
Rapid Phase Transition

Abstract The reversible phase change of Germanium Telluride (GeTe) is essential for developing advanced non-volatile devices. We investigate off-stoichiometric effect on the thermal and structural properties of amorphous Ge$_{1-\delta}$Te (0 $\le$ $\delta$ $\le$ 0.12) via molecular dynamics. The structural optimization due to off-stoichiometry was taken into account with an empirical potential. Our simulated thermal conductivity is in the range of experimental observations. With increasing $\delta$, the thermal conductivity tends to be slightly reduced. Analysis on the coordinate number and the bond angle distribution indicates that the off-stoichiometric Ge$_{1-\delta}$Te still retain its ability of rapid phase transition. These results are helpful in reliable device design and modeling.

THE CORRELATION BETWEEN BOND ANGLE DISTRIBUTION AND THE COORDINATION OF SILICA LIQUID UNDER PRESSURE

2012 ◽  
Vol 26 (20) ◽  
pp. 1250117 ◽  
Author(s):  
L. T. VINH ◽  
N. V. HUY ◽  
P. K. HUNG
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Bond Angle ◽  
Simple Expression ◽  
Dynamics Simulation ◽  
Angle Distribution ◽  
Bond Angle Distribution ◽  
Simulation Results ◽  
Substantial Change ◽  
Good Agreement

Molecular dynamics simulation is carried out for liquid SiO 2 at pressure ranged from zero to 30 GPa and by using BKS, Born–Mayer type and Morse–Stretch potentials. The constructed models reproduce well the experimental data in terms of mean coordination number, bond angle and pair radial distribution function. Furthermore, the density of all samples can be expressed by a linear function of fractions SiO x. It is found that the topology of units SiO x and linkages OSi y is unchanged upon compression although the liquid undergoes substantial change in its network structure. Consequently, the partial bond angle distribution for SiO x and OSi y is identical for all samples constructed by the same potential. This result allows to establishing a simple expression between total bond angle distribution (BAD) and fraction of SiO x and OSi y. The simulation shows a good agreement between the calculation and simulation results for both total O–Si–O and Si–O–Si BADs. This supports a technique to estimate amount of units SiO x and linkages OSi y on base of total Si–O–Si and O–Si–O BADs measured experimentally.

Thermal Stability Improvement of Sb2Te Material with Rapid Phase Transition

2014 ◽  
Vol 4 (1) ◽  
pp. P4-P7 ◽  
Author(s):  
Y. Meng ◽  
X. Ji ◽  
P. Han ◽  
Z. Song ◽  
W. Zhou ◽  
...  
Keyword(s):  
Phase Transition ◽  
Thermal Stability ◽  
Rapid Phase ◽  
Rapid Phase Transition

scholarly journals Structure and Correlation Between the Fraction of Structural Units and Bond Angle Distribution in Liquid B2 O3 Under Compression

2018 ◽  
Vol 2 (1) ◽  
Keyword(s):  
Pressure Range ◽  
Bond Angle ◽  
Structural Heterogeneity ◽  
Dynamics Simulation ◽  
Angle Distribution ◽  
Structural Units ◽  
Dynamical Heterogeneity ◽  
Heterogeneous Dynamics ◽  
Bond Angle Distribution ◽  
Spatially Heterogeneous Dynamics

Structure of network-forming liquid B2 O3 is investigated by Molecular dynamics simulation (MDS) at 2000K and in the 0-40 GPa pressure range (corresponding to the 1.71-3.04 g/cm3 density range). Results indicate that network structure of liquid B2 O3 comprises of basic structural units BO3 and BO4 . The topology and size of BO3 and BO4 units at different densities are identical. The O-B-O and B-O-B partial bond angle distributions (BADs) can be determined through the fraction of BO3 and BO4 units. Furthermore, the total BADs are directly related to the partial BADs and the fraction of structural units. It means the fraction of units BOX (X = 3,4) and units OBy (y = 2,3) can be determined from the experimental BADs. The spatial distribution of BO3 and BO4 units is not uniform but forming clusters of BO3 and BO4 . This leads to the polyamorphism in liquid B2 O3 . It also shows that the dynamical heterogeneity in liquid B2 O3 due to the lifetimes of BO3 and BO4 units are very different. The structural heterogeneity is origin of spatially heterogeneous dynamics in liquids B2 O3 .

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