NiTiSn a material of technological interest: Ab initio calculations of聽phase stability and defects

详细信息    查看全文

• 作者：Catherine Colinet ; Philippe Jund ; Jean-Claude T茅denac
• 关键词：A. Intermetallics ; miscellaneous ; B. Thermodynamic and thermochemical properties ; D. Defects ; point defects ; E. Ab-initio calculations ; G. Thermoelectric power generation
• 刊名：Intermetallics
• 出版年：March, 2014
• 年：2014
• 卷：46
• 期：Complete
• 页码：103-110
• 全文大小：1661 K

文摘

First principles calculations of the structural, thermodynamic, electronic and vibrational properties of C1_b-NiTiSn half-Heusler compounds have been performed. The enthalpy of formation of C1_b-NiTiSn has been obtained. The phonon density of states has allowed to derive a value of the Debye temperature of the compound. The enthalpies of formation of point defects have been calculated using large supercells. Four sublattices have been introduced to account for the C1_b structure and for the possibility of inserting atoms in the 4d Wyckoff positions of the structure. The most stable defects are I^Ni and V^Ni. The corresponding densities of states have been computed.