Embedded Atom Method-Based Geometry Optimization Aspects of Body-Centered Cubic Metals

doi:10.1088/0256-307X/30/5/056201

Chin. Phys. Lett.

2013, Vol. 30

Issue (5): 056201 DOI: 10.1088/0256-307X/30/5/056201

CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES

Embedded Atom Method-Based Geometry Optimization Aspects of Body-Centered Cubic Metals

M. Güler^*, E. Güler

Department of Physics, Hitit University, 19030 Corum, Turkey

Cite this article:

M. Güler, E. Güler 2013 Chin. Phys. Lett. 30 056201

Download: PDF(492KB)
Export: BibTeX | EndNote | Reference Manager | ProCite | RefWorks

Abstract We present embedded atom method-based geometry optimization calculations for Fe, Cr, Mo, Nb, Ta, V and W body-centered cubic metals with Finnis–Sinclair potentials. After the optimization, we determine their typical elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratios, elastic wave velocities and cohesive energies. Additionally, we perform a benchmark between the experiments and the available density functional theory results. In general, our results show a good consistency with previous findings on the elastic and cohesive energy properties of the considered metals.

Received: 12 February 2013 Published: 31 May 2013

PACS:	62.20.D-	(Elasticity)
	62.20.de	(Elastic moduli)
	62.20.dj	(Poisson's ratio)

TRENDMD:

URL:

https://cpl.iphy.ac.cn/10.1088/0256-307X/30/5/056201 OR https://cpl.iphy.ac.cn/Y2013/V30/I5/056201

Service
	E-mail this article
	E-mail Alert
	RSS
Articles by authors
	M. Güler
	E. Güler

[1] Hull D and Bacon D J 2001 Introduction Dislocations 4th edn (Oxford: Butterworth-Heinmann)
[2] Christian J W 1965 The Theory of Transformations in Metals and Alloys (Oxford: Pergamon)
[3] Callister W D 1999 Material Sci. Eng.: An Introduction 5th edn (New York: John Wiley & Sons Inc.)
[4] Qing C and Min-Hua S 2013 Acta Phys. Sin. 62 036101 (in Chinese)
[5] Budi A et al 2009 J. Phys.: Condens. Matter 21 144206
[6] Wilson R B and Riffe D M 2012 J. Phys.: Condens. Matter 24 335401
[7] Tschopp M A et al 2012 J. Nucl. Mater. 425 22
[8] Zhang X J and Chen C L 2012 J. Low Temp. Phys. 169 40
[9] Daw M S and Baskes M I 1983 Phys. Rev. Lett. 50 1285
[10] Daw M S, Foiles S M and Baskes M I 1993 Mater. Sci. Rep. 9 251
[11] Cui Z et al 2012 Modell. Simul. Mater. Sci. Eng. 20 015014
[12] Belashchenko D K 2012 Inorg. Mater. 48 940
[13] Finnis M W and Sinclair J E 1984 Philos. Mag. A 50 45
[14] Dai X D, Kong Y, Li J H and Liu B X 2006 J. Phys.: Condens. Matter 18 4527
[15] Gale J D 1997 J. Chem. Soc. Faraday Trans. 93 629
[16] Gale J D and Rohl A L 2003 Mol. Simul. 29 291
[17] Taylor M B, Barrera G D, Allan N L and Barron T H K 1997 Phys. Rev. B 56 14380
[18] Broyden C G 1970 J. Inst. Math. Appl. 6 76
Fletcher R 1970 Comput. J. 13 317
Goldfarb D 1970 Math. Comput. 24 23
Shanno D F 1970 Math. Comput. 24 647
[19] Qi W H and Wang M P 2002 J. Mater. Sci. Lett. 21 1743
[20] Kittel C 1986 Introduction to Solid State Physics (New York: Wiley)
[21] Bouhemadou A 2010 Braz. J. Phys. 40 52
[22] Flynn T M 2004 Cryogenic Engineering 2nd edn (USA: CRC Press)
[23] Graves G N et al 2011 Nat. Mater. 10 823
[24] Karimi M et al 1997 Modell. Simul. Mater. Sci. Eng. 5 337
[25] Nye J F 1957 Physical Properties of Crystals (Oxford: Oxford University Press)
[26] Bouhemadou A et al 2009 Comput. Mater. Sci. 45 474
[27] Heciri D et al 2007 Comput. Mater. Sci. 38 609
[28] Pantea C et al 2009 Acta Mater. 57 544
[29] Wang H, Zhan Y and Pang M 2012 Solid State Commun. 152 1694
[30] Mehl M J and Papaconstantopoulos D A 1996 Phys. Rev. B 54 4519
[31] Muller M, Erhart P and Albe K 2007 J. Phys.: Condens. Matter 19 326220
[32] Shang S L 2010 Comput. Mater. Sci. 48 813

Related articles from Frontiers Journals

[1]	Wang-Min Zhou, Wang-Jun Li. Instability of Epitaxially Strained Thin Films Based on Nonlocal Elasticity[J]. Chin. Phys. Lett., 2019, 36(1): 056201
[2]	Yong-Hua Zhang, S. Karthikeyan, Jian Zhang. Polymer-Sandwich Ultra-Thin Silicon(100) Platform for Flexible Electronics[J]. Chin. Phys. Lett., 2016, 33(06): 056201
[3]	Jing-He Wu, Chang-Xin Liu. Ground-State Structure and Physical Properties of NB$_{2}$ Predicted from First Principles[J]. Chin. Phys. Lett., 2016, 33(03): 056201
[4]	LIU Yun-Fang, CHENG Lai-Fei, ZENG Qing-Feng, ZHANG Li-Tong. Effects of N on Electronic and Mechanical Properties of H-Type SiC[J]. Chin. Phys. Lett., 2015, 32(08): 056201
[5]	K. Ephraim Babu, N. Murali, K. Vijaya Babu, B. Kishore Babu, V. Veeraiah. *Elastic and Optoelectronic Properties of KCdF₃: ab initio* Calculations through LDA/GGA/TB-mBJ within FP-LAPW Method**[J]. Chin. Phys. Lett., 2015, 32(01): 056201
[6]	YU You, CHEN Chun-Lin, ZHAO Guo-Dong, ZHENG Xiao-Lin, ZHU Xing-Hua. Mechanical and Vibrational Properties of ZnS with Wurtzite Structure: A First-Principles Study[J]. Chin. Phys. Lett., 2014, 31(10): 056201
[7]	FANG Ming-Lei, XU Feng, WEI Wen-Hou, YANG Zhi-Yong. Structural and Physical Properties of As_xSe_100?x Glasses[J]. Chin. Phys. Lett., 2014, 31(06): 056201
[8]	WANG Ai-Kun, WANG Shi-Guang, XUE Rong-Jie, LIU Guo-Cai, ZHAO Kun. Correlation between Atomic Size Ratio and Poisson's Ratio in Metallic Glasses[J]. Chin. Phys. Lett., 2014, 31(06): 056201
[9]	QI Chen-Jin, FENG Jing, ZHOU Rong-Feng, JIANG Ye-Hua, ZHOU Rong. First Principles Study on the Stability and Mechanical Properties of MB (M=V, Nb and Ta) Compounds[J]. Chin. Phys. Lett., 2013, 30(11): 056201
[10]	ZHANG Cang-Hai, YANG Yi, WANG Yu-Feng, ZHOU Chang-Jian, SHU Yi, TIAN He, REN Tian-Ling. A Novel Fabrication Method for Flexible SOI Substrate Based on Trench Refilling with Polydimethylsiloxane[J]. Chin. Phys. Lett., 2013, 30(8): 056201
[11]	GU Fang, ZHANG Jia-Hong, XU Lin-Hua, LIU Qing-Quan, LI Min . Influence of Surface Effects on the Elastic Properties of Silicon Nanowires with Different Cross Sections**[J]. Chin. Phys. Lett., 2011, 28(10): 056201
[12]	DU Yu-Lei. Electronic Structure and Elastic Properties of Ti₃AlC from First-Principles Calculations[J]. Chin. Phys. Lett., 2009, 26(11): 056201
[13]	WANG Ting, CUI Zhan-Zhong, XU Li-Xin. Thermoelastic Stress Field Investigation of GaN Material for Laser Lift-off Technique based on Finite Element Method[J]. Chin. Phys. Lett., 2009, 26(9): 056201

Viewed

Full text

Abstract