Pressure induced structural phase transitions of technologically significant mercurous chloride at room temperature: An account from first-principle DFT and Born–Oppenheimer molecular dynamics studies

2021 ◽  
Vol 130 (22) ◽  
pp. 225103
Author(s):  
Swarup Ghosh ◽  
Joydeep Chowdhury
Keyword(s):  
Molecular Dynamics ◽  
Phase Transitions ◽  
Room Temperature ◽  
Structural Phase ◽  
First Principle ◽  
Structural Phase Transitions ◽  
Mercurous Chloride

Temperature-induced structural phase transitions in RERhSn (RE = Y, Gd-Tm, Lu)

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Simon Engelbert ◽  
Rolf-Dieter Hoffmann ◽  
Jutta Kösters ◽  
Steffen Klenner ◽  
Rainer Pöttgen
Keyword(s):  
Rare Earth ◽  
Phase Transitions ◽  
Driving Force ◽  
Room Temperature ◽  
Structural Phase ◽  
Structural Phase Transitions ◽  
Line Broadening ◽  
X Ray Diffraction ◽  
Temperature Dependent ◽  
X Ray

Abstract The structures of the equiatomic stannides RERhSn with the smaller rare earth elements Y, Gd-Tm and Lu were reinvestigated on the basis of temperature-dependent single crystal X-ray diffraction data. GdRhSn crystallizes with the aristotype ZrNiAl at 293 and 90 K. For RE = Y, Tb, Ho and Er the HP-CeRuSn type (approximant with space group R3m) is already formed at room temperature, while DyRhSn adopts the HP-CeRuSn type below 280 K. TmRhSn and LuRhSn show incommensurate modulated variants with superspace groups P31m(1/3; 1/3; γ) 000 (No. 157.1.23.1) (γ = 3/8 for TmRhSn and γ = 2/5 for LuRhSn). The driving force for superstructure formation (modulation) is a strengthening of Rh–Sn bonding. The modulation is expressed in a 119Sn Mössbauer spectrum of DyRhSn at 78 K through line broadening.

Release of Tetrahydrofuran, Structural Phase Transitions and Dynamic Relaxation Processes in Ca (BH4)2

2012 ◽  
Vol 184 ◽  
pp. 24-32 ◽  
Author(s):  
Annalisa Paolone ◽  
O. Palumbo ◽  
P. Rispoli ◽  
Rosario Cantelli ◽  
E. Rönnebro ◽  
...  
Keyword(s):  
Phase Transitions ◽  
Room Temperature ◽  
Structural Phase ◽  
Young Modulus ◽  
Relaxation Processes ◽  
Structural Phase Transitions ◽  
Exponential Factor ◽  
Β Phase ◽  
Α Phase ◽  
Calcium Borohydride

Various calcium borohydride samples were investigated by means of combined measurements of thermogravimetry and mass spectrometry, and anelastic spectroscopy. On heating, the release of 2-5% tetrahydrofuran (THF) is detected in all the samples at temperatures below ~480 K, even in those which were previously thermally treated, according to procedures known from the literature, in order to remove the solvent. Dehydrogenation takes place above 480 K. Above room temperature the temperature dependence of the Young modulus of Ca (BH4)2clearly monitors the release of THF and two irreversible structural phase transitions: from the α to the α’ phase around 460 K and from the α’ to the β phase, nearly completely evolved around 590 K. Moreover, the coefficient of elastic energy dissipation presents two dynamic processes below room temperature; a peak around 120 K characterized by an activation energy of 0.20 eV and a pre-exponential factor typical of atom-cluster relaxations, that we attributed to the dynamics of THF molecules retained in the borohydride lattice, and a peak around 200 K, possibly due to the relaxation of H vacancies.

Phase and Structural Behaviour in the NdAlO3-EuAlO3 System

2013 ◽  
Vol 200 ◽  
pp. 93-99 ◽  
Author(s):  
Natalia Ohon ◽  
Leonid Vasylechko ◽  
Yurii Prots ◽  
Marcus Schmidt ◽  
Caroline Curfs
Keyword(s):  
Phase Diagram ◽  
Phase Transitions ◽  
Binary System ◽  
Solid Solutions ◽  
Room Temperature ◽  
Structural Phase ◽  
Structural Phase Transitions ◽  
Structural Behaviour ◽  
First Order

Phase and structural behaviour in the NdAlO3–EuAlO3 system has been studied in the whole concentration range. Depending on x two kinds of solid solutions Nd1‑xEuxAlO3 exist at room temperature: one with rhombohedral (x < 0.15) and one with orthorhombic (x≈ 0.15–0.20, where the co-existence of both phases was observed. First-order structural phase transitions Pbnm↔Rc has been detected in Nd1-xEuxAlO3 with x = 0.3, 0.4, 0.6 at 520 K, 627 K and 988 K, respectively. Based on the experimental and literature data, the phase diagram of the pseudo-binary system NdAlO3–EuAlO3 has been constructed.

Insight into the molecular dynamics of guest cations confined in deformable azido coordination frameworks

2015 ◽  
Vol 51 (86) ◽  
pp. 15641-15644 ◽  
Author(s):  
Zi-Yi Du ◽  
Yu-Zhi Sun ◽  
Shao-Li Chen ◽  
Bo Huang ◽  
Yu-Jun Su ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Phase Transitions ◽  
Structural Phase ◽  
Structural Phase Transitions ◽  
Insight Into ◽  
Coordination Frameworks

The guest molecular dynamics confined in deformable azido coordination frameworks are revealed, one of which features unvaried/varied Ea during its two structural phase transitions.

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