Crystal structure and lattice dynamics of hydrogen-loaded austenitic steel

AbstractWe investigate the relationships among all currently known X-ray structures of crystalline pentacene by calculating their “inherent” structures of minimum potential energy. We are thus able to show that two distinct bulk crystalline phases of pentacene exist, with very subtle but clear di.erences. We then assess the effects of temperature on the crystal structures, by including both inter- molecular and low-frequency intra-molecular phonons in the framework of quasi harmonic lattice dynamics methods. In this way we properly reproduce the experimental thermal expansion, and obtain a reliable description of the phonon dynamics and of its temperature dependence. The calculated phonon frequencies compare well with the experimental Raman spectrum.

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Crystal structure and lattice dynamics of chromium hydrides

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2006.05.021 ◽

2007 ◽

Vol 430 (1-2) ◽

pp. 22-28 ◽

Cited By ~ 12

Author(s):

V.E. Antonov ◽

A.I. Beskrovnyy ◽

V.K. Fedotov ◽

A.S. Ivanov ◽

S.S. Khasanov ◽

...

Keyword(s):

Crystal Structure ◽

Lattice Dynamics

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Crystal Structure and Lattice Dynamics of Superionic Copper Selenide Cu2-δSe.

ChemInform ◽

10.1002/chin.200401004 ◽

2004 ◽

Vol 35 (1) ◽

Author(s):

S. A. Danilkin ◽

A. N. Skomorokhov ◽

A. Hoser ◽

H. Fuess ◽

V. Rajevac ◽

...

Keyword(s):

Crystal Structure ◽

Lattice Dynamics ◽

Copper Selenide

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Lattice dynamics of thallium iodide

Canadian Journal of Physics ◽

10.1139/p88-104 ◽

1988 ◽

Vol 66 (7) ◽

pp. 630-632 ◽

Cited By ~ 1

Author(s):

C. Haridass ◽

R. Sundararajan ◽

N. Krishnamurthy

Keyword(s):

Crystal Structure ◽

Shell Model ◽

Satisfactory Agreement ◽

Lattice Dynamics ◽

Optical Phonons ◽

Long Wavelength ◽

Potential Parameters

The long-wavelength optical phonons in orthorhombic TlI are calculated employing a shell model and transferring the potential parameters from cubic TlI and TlBr. Satisfactory agreement between experimental Raman and infrared phonons suggests that the change in the crystal structure alone is the main reason for the redistribution of phonons in the cubic to orthorhombic transition.

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Crystal structure and lattice dynamics of ThC0.063

Physical Review B ◽

10.1103/physrevb.21.4500 ◽

1980 ◽

Vol 21 (10) ◽

pp. 4500-4506 ◽

Cited By ~ 5

Author(s):

W. A. Kamitakahara ◽

D. Khatamian ◽

D. T. Peterson ◽

H. A. Mook

Keyword(s):

Crystal Structure ◽

Lattice Dynamics

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Dynamics of the crystal structure of tin-based type-I clathrates with different degrees of disorder in their cationic frameworks

Physical Chemistry Chemical Physics ◽

10.1039/c7cp05023b ◽

2017 ◽

Vol 19 (40) ◽

pp. 27725-27730 ◽

Cited By ~ 6

Author(s):

V. V. Novikov ◽

K. S. Pilipenko ◽

A. V. Matovnikov ◽

N. V. Mitroshenkov ◽

B. I. Kornev ◽

...

Keyword(s):

Crystal Structure ◽

Heat Capacity ◽

Unit Cell Parameter ◽

Lattice Dynamics ◽

Cell Parameter ◽

Unit Cell ◽

Type I

The temperature dependencies of heat capacity and cubic unit cell parameter for type-I clathrates were obtained to determine the influence of the concentration of vacancies and substituting atoms on the lattice dynamics.

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