Quantum-Mechanical and Thermodynamical Study on the (100) Face of LiF Crystals

Rubbo M; Bruno M; Prencipe M

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Quantum-Mechanical and Thermodynamical Study on the (100) Face of LiF Crystals

机译：LiF晶体（100）面的量子力学和热力学研究

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In this work we determine the Helmholtz free energy (F) of the (100) face of LiF. It accounts for the athermal work of separation at 0 K, the vibrational and zero point surface energy, and the surface entropy. The thermal contributions to F are calculated via the vibrational partition functions obtained from the frequency spectrum of the infinite crystal and of slabs limited by (100) faces. The vibrational frequencies and modes are calculated using the CRYSTAL06 software for quantum-mechanical ab initio calculations. The relevant surface properties are the thermodynamic excess functions of a macroscopic slab, limited by the face of interest, in comparison with the bulk crystal. Strengths and weaknesses of the method used are discussed.

机译：在这项工作中，我们确定LiF的（100）面的亥姆霍兹自由能（F）。它解释了在0 K时的非热功分离，振动和零点表面能以及表面熵。通过从无限晶体和受（100）面限制的平板的频谱获得的振动分配函数来计算对F的热贡献。使用CRYSTAL06软件计算振动频率和模态，以进行量子力学从头算。与块状晶体相比，相关的表面性质是宏观平板的热力学过量函数，受感兴趣面的限制。讨论了所使用方法的优缺点。

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《Crystal growth & design》 |2009年第1期|共5页
作者
Rubbo M; Bruno M; Prencipe M;
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正文语种 eng
中图分类晶体学;
关键词
AB-INITIO; SURFACE ENERGIES; FREQUENCIES; NACL;

机译：AB-INITIO;表面能;频率;NACL;

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1. Quantum-Mechanical and Thermodynamical Study on the (100) Face of LiF Crystals [J] . Rubbo M, Bruno M, Prencipe M Crystal growth & design . 2009,第1期

机译：LiF晶体（100）面的量子力学和热力学研究
2. Structures and surface energies of (100) and octopolar (111) faces of halite (NaCl): an ab initio quantum-mechanical and thermodynamical study [J] . Bruno M, Aquilano D, Pastero L, Crystal growth & design . 2008,第7期

机译：盐（NaCl）的（100）和八极（111）面的结构和表面能：从头开始的量子力学和热力学研究
3. Thermodynamic study of reconstructed crystal surfaces. The octopolar (111) face of LiF crystals [J] . Marco Rubbo, Marco Bruno, Mauro Prencipe Surface Science . 2015,第feba期

机译：重建晶体表面的热力学研究。 LiF晶体的八极（111）面
4. Quantum-mechanical study of tensorial elastic and high-temperature thermodynamic properties of grain boundary states in superalloy-phase Ni_3Al [C] . Martin Friak, Monika Vsianska, David Holec, Riso international symposium on materials science . 2017

机译：Ni_3Al超合金相中晶界态张量弹性和高温热力学性质的量子力学研究
5. Low-Temperature Scanning Tunneling Microscopy and Scanning Tunneling Spectroscopy Study of Hydrogen and Nitrogen Doped Nb(100) Crystals [D] . Veit, Richard Darren. 2019

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6. Thermodynamic and kinetic studies of the interaction between T5-phages and their receptor isolated from Escherichia coli b in the absence and presence of Triton X-100. [O] . V Zarybnicky, M Brusdeilins, M Reich 1981

机译：在不存在和存在Triton X-100的情况下分离自大肠杆菌b的T5-噬菌体与其受体之间相互作用的热力学和动力学研究。
7. Electrodeposited Epitaxial Cu(100) on Si(100) and Lift-Off of Single Crystal-like Cu(100) Foils [O] . -1

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8. A Thermodynamic Study of the Role of the Central Group on the Stability of Nematic Liquid Crystals. [R] . Dewar, M. J. S., Griffin, A. C. 1974

机译：中心基团对向列型液晶稳定性作用的热力学研究。

Quantum-Mechanical and Thermodynamical Study on the (100) Face of LiF Crystals

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