First-Principles Calculations of Elastic Properties of LaNi<SUB>4.75</SUB>Sn<SUB>0.25</SUB> Alloys under Pressure

Chin. Phys. Lett.

2008, Vol. 25

Issue (7): 2592-2595 DOI:

Original Articles

First-Principles Calculations of Elastic Properties of LaNi_4.75Sn_0.25 Alloys under Pressure

XIONG Bao-Ku¹, GONG Ke¹, ZHOU Jing-Jing², YU Ben-Hai¹, CHEN Dong¹, SHI De-Heng¹

¹College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000²Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065

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XIONG Bao-Ku, GONG Ke, ZHOU Jing-Jing et al 2008 Chin. Phys. Lett. 25 2592-2595

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Abstract The equilibrium lattice constants, bulk modulus, shear modulus, elastic constants and Debye temperature of LaNi_4.75Sn_0.25 under pressure are calculated using the full-potential linearized augmented plane wave (FP-LAPW) method as well as the quasi-harmonic Debye model. The results at zero pressure are in excellent agreement with the experimental data. The Sn atom is found to occupy the equivalent 3g site (0.5a, 0.75b, 0.5c) in the quadruple cell. The Debye temperature of LaNi_4.75Sn_0.25 is lower than that of LaNi₅. The dependences of bulk modulus on finite temperature and on finite pressure are also investigated. The results show that the bulk modulus B increases monotonously as pressure increases.

Keywords: 62.20.Dc 81.05.Bx

Received: 16 January 2008 Published: 26 June 2008

PACS:	62.20.Dc
	81.05.Bx	(Metals, semimetals, and alloys)

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https://cpl.iphy.ac.cn/ OR https://cpl.iphy.ac.cn/Y2008/V25/I7/02592

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	XIONG Bao-Ku
	GONG Ke
	ZHOU Jing-Jing
	YU Ben-Hai
	CHEN Dong
	SHI De-Heng

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