FP-LAPW Calculation of Elastic, Thermal Properties and Chemical Bonding of Heavy REN (RE = Tb-Lu)
FP-LAPW Calculation of Elastic, Thermal Properties and Chemical Bonding of Heavy REN (RE = Tb-Lu)
复制标题
重 REN (RE = Tb-Lu) 的弹性、热性能和化学键合的 FP-LAPW 计算
DOI：
10.1007/s10909-013-0890-x
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发表时间：
2013
影响因子：
2
通讯作者：
I. Banu
中科院分区：
文献类型：
--
作者：
M. S. Sirajuddeen;I. Banu
用全势线性缀加平面波（FP-LAPW）方法研究了重稀土氮化物REN（RE = Tb-Lu）的弹性、热学和键合性质。本文研究了TbN-LuN的能带结构和态密度。我们计算了所有这些化合物的杨氏模量E、剪切模量G、体积模量B、泊松比ε、剪切各向异性因子A和拉梅系数μ和λ。对这些化合物的德拜温度和平均声速等热性质进行了估算，并讨论了它们与弹性性质的关系。为了理解这些化合物的成键性质，计算了所有这些化合物的电子电荷密度，并研究了这种成键与力学性能的关系。从计算的体积剪切模量B/G的比率，这些化合物被发现是脆性的性质。泊松比的值表明，这些化合物是离子的，这是在协议的电荷密度图显示这些化合物的离子键合性质。G值表明，除YbN外，所有化合物在[110]面上比在[100]面上更易剪切。
The full-potential linearised augmented plane wave (FP-LAPW) method has been used to study the elastic, thermal and bonding properties of heavy rare earth nitrides REN (RE = Tb–Lu). In the present work, band structure and density of states of TbN–LuN are studied. We have calculated the Young’s modulusE, shear modulusG, bulk modulusB, Poisson’s ratioυ, shear anisotropy factorA, and Lame’s coefficientsμ&λfor all these compounds. Thermal property such as Debye temperature and average sound velocity have been estimated for all these compounds and their relation to elastic properties is discussed. To understand the bonding nature of these compounds, the electronic charge density has been calculated for all these compounds and the relation of this bonding with the mechanical properties has been studied. From the calculated ratio of bulk to shear modulusB/G, these compounds are found to be brittle in nature. The value of Poisson’s ratio suggests that these compounds are ionic and this is in agreement with the charge density plots which show the ionic bonding nature of these compounds. TheGvalues show that these compounds are easier to shear on the plane [110] rather than on plane [100] for all the compounds except YbN.