Molecular dynamic simulation of ternary semiconductor TlInSe2
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CHUMAKOV, Yurii; ERDEM, R.; AMIRASLANOV, I.; MAMEDOV, N.; MAMMADOV, T.; VOLZ, S.; SEYIDOV, Mir Hasan Yu. Molecular dynamic simulation of ternary semiconductor TlInSe2. In: Materials Science and Condensed Matter Physics. Ediția a 9-a, 25-28 septembrie 2018, Chișinău. Chișinău, Republica Moldova: Institutul de Fizică Aplicată, 2018, p. 85.
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Materials Science and Condensed Matter Physics
Ediția a 9-a, 2018
Conferința "International Conference on Materials Science and Condensed Matter Physics"
Chișinău, Moldova, 25-28 septembrie 2018

Molecular dynamic simulation of ternary semiconductor TlInSe2


CZU: 533.9+538.9+539.2+621.38
Pag. 85-85

Chumakov Yurii12, Erdem R.1, Amiraslanov I.3, Mamedov N.3, Mammadov T.3, Volz S.4, Seyidov Mir Hasan Yu13
 
1 Gebze Technical University,
2 Institute of Applied Physics,
3 Institute of Physics, National Academy of Sciences of Azerbaijan,
4 Laboratoire d’Energe´tique Mole´culaire et Macroscopique, Combustion, UPR CNRS 288, Ecole Centrale Paris
 
Disponibil în IBN: 16 ianuarie 2019


Rezumat

The ternary semiconductor TlInSe2 possesses a large Seebeck coefficient of around 105–107 μV/K at the temperature region of 320 - 430 K [1]. It was supposed that the origin of the large thermoelectric power is an incommensurate phase (IC), which is realized in TlInSe2 at temperatures below 410 – 460 K [1]. The powder X-ray diffraction (PXRD) study was performed to observe this IC. However the peaks related to presence of IC at given temperature region were not found on PXRD profile. Therefore the molecular dynamic simulations were done for three nxnxn supercells (where n = 2 - 4) of TlInSe2 to clarify the presence of IC. The basic idea underlying Ab Initio Molecular Dynamics is to compute the forces acting on the nuclei from electronic structure calculations that are performed as the molecular dynamics trajectory is generated. The equations of the ions motion in contact with a thermostat were solved with the isokinetic ensemble algorithm implemented in ABINIT software [2]. The cell parameters of TlInSe2 found by PXRD at 473 K were used for all supercells construction. In normal phase of TlInSe2 the Tl atoms produce one-dimensional periodic arrays along c axis relative to in and Se layers where there are the tetrahedra and in atom is covalently bound with four selenium atoms. It was found that in- and out of chain displacements of Tl atoms from their equilibrium positions as well as the distortions of tetrahedra have led to phase transition in TlInSe2 at 473 K.

BibTeX Export

@article{ibn_9753,
author = {Guţu, E. and Casian, D.A. and Iacub, V.A.},
title = {Rezecţia şi reconstrucţia venoasă în pancreatoduodenectomia pentru adenocarcinom pancreatic
},
journal = {Arta Medica },
year = {2008},
volume = {29 (2)},
pages = {51-54},
month = {Apr},
abstract = {(RO) Necesitatea efectuării rezecţiei venoase
cu reconstrucţia ulterioară, ca component
al pancreatoduodenectomiei, rămâne
controversată. Unii autori consideră
rezecţia şi reconstrucţia venoasă la
bolnavii cu adenocarcinom pancreatic
neraţională, iar alte studii demonstrează beneficiul acesteia. Experienţa
noastră include 2 cazuri de rezecţie şi reconstrucţie a confluenţei venei
mezenterice superioare cu vena portă. Perioada postoperatorie a decurs
favorabil în ambele cazuri. La scanarea Doppler-Duplex postoperatorie
de control viteza lineară şi volemică a fluxului portal era în limitele
normei. Bolnavii nu prezentau semne de recurenţa locală sau sistemică
pe parcursul supravegherii timp de 15 şi 6 luni. Astfel, concreşterea
izolată a tumorii pancreasului în vena mezenterica superioară sau vena
portă nu trebuie să constituie o contraindicaţie pentru pancreatoduodenectomie.
Necesitatea rezecţiei venoase nu întotdeauna poate fi
prevăzută preoperator în baza datelor metodelor imagistice de rutină.
De aceea chirurgii, care efectuează pancreatoduodenectomia trebuie să
cunoască bine metodele standard de rezecţie şi reconstrucţie venoasă,
necesitatea cărora apare pe parcursul operaţiei.},
abstract = {(EN) The need of venous as a part of pancreatoduodenectomy
remains controversial.
One authors consider venous
resection and reconstruction in patients
with pancreatic carcinoma justified,
whereas another have demonstrate its
benefit. Our experience includes 2 cases of resection and reconstruction
of confluence of the superior mesenteric vein and portal vein. Early
postoperative period was uneventful in both cases. On control Doppler-
Duplex scan – viteza lineară şi volemică a fluxului portal în limitele
normei. Patients did not present signs of the local or systemic recurrence
during follow-up of 15 and 6 month. Therefore, isolated involvement
of the superior mesenteric or portal vein by pancreatic tumor should
not be a contraindication for pancreatoduodenectomy. The need for
venous resection may not always be apparent preoperatively, basing
on the routine imaging methods data only. Because of it, surgeons,
who perform pancreatoduodenectomy, should be well informed in
standard techniques necessary for venous resection and reconstruction,
necesitatea cărora becomes evidence in time of surgery.},
url = {https://ibn.idsi.md/vizualizare_articol/9753},
}