Lattice dynamics and thermodynamic properties of Y3Al5O12 (YAG)

被引：17

作者：

Poulos, Markos ^{[1
]}

Giaremis, Stefanos ^{[1
]}

Kioseoglou, Joseph ^{[1
]}

Arvanitidis, John ^{[1
]}

Christofilos, Dimitris ^{[2
]}

Ves, Sotirios ^{[1
]}

Hehlen, Markus P. ^{[3
]}

Allan, Neil L. ^{[4
]}

Mohn, Chris E. ^{[5
]}

Papagelis, Konstantinos ^{[1
,6
]}

机构：

[1] Aristotle Univ Thessaloniki, Phys Dept, Thessaloniki 54124, Greece

[2] Aristotle Univ Thessaloniki, Fac Engn, Sch Chem Engn & Phys Lab, Thessaloniki 54124, Greece

[3] Los Alamos Natl Lab, Space & Remote Sensing ISR 2, Mailstop B244, Los Alamos, NM 87545 USA

[4] Univ Bristol, Sch Chem, Cantocks Close, Bristol BS8 1TS, Avon, England

[5] Univ Oslo, Ctr Earth Evolut & Dynam, N-0315 Oslo, Norway

[6] Fdn Res & Technol Hellas FORTH ICE HT, Inst Chem Engn Sci, Patras 26504, Greece

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2022年 / 162卷

关键词：

Garnet; YAG; Lattice dynamics; Inelastic neutron scattering; DFT; Shell model; Raman; Infrared; Quasi-harmonic approximation; Vibrational thermodynamics; Elastic constants; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; EARTH ALUMINUM GARNETS; YTTRIUM-ALUMINUM; STRUCTURE OPTIMIZATION; HEAT-CAPACITY; GALLIUM; SIMULATION; CONSTANTS; EQUATION;

D O I：

10.1016/j.jpcs.2021.110512

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We present inelastic neutron scattering measurements of Y3Al5O12. The measured neutron-weighted phonon density-of-states and optical phonon frequencies are compared with the results from atomistic calculations within the Quasi-Harmonic Approximation (QHA) over a wide temperature range, using both first principles density functional theory calculations and also an extended empirical interatomic-potential shell model scheme. The phonon-related thermodynamic and elastic properties calculated within the QHA are in excellent agreement with the available experimental data.

引用

页数：10

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