Structural properties, elastic anisotropies and thermal conductivities of tetragonal LnB2C2 (Ln = Rare Earth) compounds from first-principles calculations

被引：67

作者：

Bao, Weizong ^{[1
]}

Liu, Dan ^{[1
]}

Li, Ping ^{[1
]}

Duan, Yonghua ^{[1
]}

机构：

[1] Kunming Univ Sci & Technol, Fac Mat Sci & Engn, Kunming 650093, Yunnan, Peoples R China

来源：

CERAMICS INTERNATIONAL | 2019年 / 45卷 / 02期

基金：

中国国家自然科学基金;

关键词：

First-principles calculations; LnB(2)C(2); Elastic anisotropy; Thermal conductivity; NEUTRON POWDER DIFFRACTION; 1ST PRINCIPLES; ELECTRONIC-PROPERTIES; PHASE; STABILITY; CRYSTALS; EXCHANGE; SEARCH; CARBON; MODEL;

D O I：

10.1016/j.ceramint.2018.10.077

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

In this work, we used the first-principles calculations to study structural properties, elastic constants and moduli, polycrystalline elastic moduli, anisotropic properties and thermal conductivities of tetragonal LnB(2)C(2) (Ln = Rare Earth) compounds. The polycrystalline elastic modulus, Poisson's ratio, hardness and Debye temperature were calculated based on the single crystal elastic constant. Estimation of elastic anisotropy was carried out by elastic anisotropy index and surface projection. The elastic anisotropy for these compounds is a sequence of LuB2C2 > TmB2C2 > ErB2C2 > LaB2C2 > HoB2C2 > TbB2C2 > DyB2C2 > NdB2C2 > PrB2C2 > CeB2C2. The calculated minimum thermal conductivity and Debye temperature are in the same order of LaB2C2 > TmB2C2 > LuB2C2 > ErB2C2 > HoB2C2 > CeB2C2 > DyB2C2 > NdB2C2 > PrB2C2 > TbB2C2. The obtained sound velocities and minimum thermal conductivity of LnB(2)C(2) compounds are also anisotropic.

引用

页码：1857 / 1867

页数：11

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