Thermal conductivity of wurtzite and zinc blende cubic phases of BeO from ab initio calculations

Malakkal, Linu; Szpunar, Barbara; Siripurapu, Ravi Kiran; Zúñiga, Juan Carlos; Szpunar, Jerzy A.

doi:10.1016/j.solidstatesciences.2017.01.005

Cited by 14 publications

(9 citation statements)

References 45 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…While some limitations of QHA can be overcome with several advanced methods, such as the self-consistent phonon theory, it is still convincible that QHA is one of the most well-balanced methods to capture the nature of thermal expansion with considerably high accuracy and computational cost . The accuracy of QHA was confirmed in the previous computational studies for binary oxides such as Li 2 O, w-BeO, − Na 2 O, MgO, − CaO, , SrO, , Al 2 O 3 , , Ga 2 O 3 , , ZnO, Cu 2 O, − and ReO 3 . ,, …”

Section: Resultssupporting

confidence: 70%

Thermal Properties of the Element and Binary Oxides toward Negative Thermal Expansion: A First-Principles Lattice-Dynamics Study

Mochizuki,

Koiso,

Nagamatsu

et al. 2023

J. Phys. Chem. C

View full text Add to dashboard Cite

To establish the design principles of thermal properties of solids, we performed comprehensive calculations of volume thermal expansion coefficients α V , bulk moduli B T , average atomic volumes V, and Gruneisen parameters γ in the finite temperature for the 46 elements and 45 binary oxides using first-principles lattice-dynamics calculations. We clarified that (i) a crystal possessing large V tends to have small B T ; (ii) the major role of γ is the determination of the sign of α V , the value of which is ruled by the crystal structures and coordination numbers; (iii) the transverse-acoustic (TA) and/ or low-frequency phonons are responsible for the negative thermal expansion (NTE) behaviors; (iv) the NTE materials prefer the relatively large V with the void space, possessing negative mode-Gruneisen parameters γ qν ; and (v) the common feature of the NTE materials is the phonons vibrating forward to the void space. Our study provides a wide perspective on designing low and/or negative thermal expansion materials.

show abstract

Section: Resultssupporting

confidence: 70%

Thermal Properties of the Element and Binary Oxides toward Negative Thermal Expansion: A First-Principles Lattice-Dynamics Study

Mochizuki,

Koiso,

Nagamatsu

et al. 2023

J. Phys. Chem. C

View full text Add to dashboard Cite

show abstract

“…20 Heat transfer is one of the most important properties for BeO. The experimental 3,40,41 and theoretical studies 24 show that the thermal conductivity of BeO is about 300 W/(m K) at room temperature, which can be comparable to that of the metal materials, such as aluminum and silver. Unlike the metal materials of which heat is mainly transported by electrons, the BeO system transports heat mainly by phonons since BeO is an insulating material with a large band gap of about 10 eV.…”

Section: Potential Fittingmentioning

confidence: 99%

“…Besides, the MD simulation is a very useful tool to study the thermal conductivity and thermodynamic properties compared with the first-principles calculations. Although Malakkal et al 24 studied the thermal conductivity using first-principles calculations combined with Boltzmann transport equation (BTE) and the Slack model, the studied system is a perfect crystal structure. To study the system with the defect by MD, the potential of BeO is needed.…”

Section: Introductionmentioning

confidence: 99%

Modified Embedded Atom Method Potential for Modeling the Thermodynamic Properties of High Thermal Conductivity Beryllium Oxide

Wei

Zhou

et al. 2019

ACS Omega

View full text Add to dashboard Cite

Modified embedded atom method potential parameters of beryllium oxide (BeO) have been developed, which can well reproduce the thermodynamic properties of beryllium oxide. To accurately describe the interactions between the atoms in the BeO structure, the density functional theory is used to calculate the fundamental properties such as the lattice constant, bulk modulus, and elastic constant, which are used for the potential fitting. The properties such as the enthalpy and specific heat are used to test the validity of the potential parameters. The calculated results by the developed potential parameters are compared with the experimental and other theoretical data as a function of temperature. The good agreement between the calculated results by the new potential and the experimental data verifies the potential parameters. The developed potential parameters have also been used to predict the thermal conductivity of BeO as a function of temperature for further applications of beryllium oxide.

show abstract

“…Moreover, visible laser wavelengths used to perform Raman microscopy penetrate only about 20-40 nm in Be: depending on the unknown Raman cross section of this native oxide, 5 nm could be not so negligible. The only literature found so far on beryllium oxides reports PDOS or Raman frequencies of wurtzite BeO lying mainly in the range 650-750 cm −1 [61], or PDOS of a more exotic BeO 2 phase that could introduce modes with wavenumbers as high as 1125 cm −1 [62]. More BeO x reference samples containing different stoichiometries and crystallographic phases are then needed to get reliable conclusions.…”

Section: Raman Spectroscopy Of Beryllium Carbides Hydrides and Oxidesmentioning

confidence: 99%

Raman microscopy to characterize plasma-wall interaction materials: from carbon era to metallic walls

Pardanaud,

Martin,

Roubin

et al. 2023

Mater. Res. Express

View full text Add to dashboard Cite

Plasma-wall interaction in magnetic fusion devices is responsible for wall changes and plasma pollution with major safety issues. It is investigated both in situ and ex situ, especially by realizing large scale dedicated poWst-mortem campaigns. Selected parts of the walls are extracted and characterized by several techniques. It is important to extract hydrogen isotopes, oxygen or other element content. This is classically done by ion beam analysis and thermal desorption spectroscopy. Raman microscopy is an alternative and complementary technique. The aim of this work is to demonstrate that Raman microscopy is a very sensitive tool. Moreover, if coupled to other techniques and tested on well-controlled reference samples, Raman microscopy can be used efficiently for characterization of wall samples. Present work reviews long experience gained on carbon-based materials demonstrating how Raman microscopy can be related to structural disorder and hydrogen retention, as it is a direct probe of chemical bonds and atomic structure. In particular, we highlight the fact that Raman microscopy can be used to estimate the hydrogen content and bonds to other elements as well as how it evolves under heating. We also present state-of-the-art Raman analyses of beryllium- and tungsten-based materials, and finally, we draw some perspectives regarding boron-based deposits.

show abstract

Thermal conductivity of wurtzite and zinc blende cubic phases of BeO from ab initio calculations

Cited by 14 publications

References 45 publications

Thermal Properties of the Element and Binary Oxides toward Negative Thermal Expansion: A First-Principles Lattice-Dynamics Study

Thermal Properties of the Element and Binary Oxides toward Negative Thermal Expansion: A First-Principles Lattice-Dynamics Study

Modified Embedded Atom Method Potential for Modeling the Thermodynamic Properties of High Thermal Conductivity Beryllium Oxide

Raman microscopy to characterize plasma-wall interaction materials: from carbon era to metallic walls

Contact Info

Product

Resources

About