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Philosophical Magazine A Volume 72, 1995 - Issue 2
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Original Articles

Study of copper precipitates in α‐iron by computer simulation I. Interatomic potentials and properties of Fe and Cu

Yu. N. Osetsky Russian Research Center ‘Kurchatov Institute’, Kurchatov sq. 1, 123182, Moscow, Russia; Departament de Matemàtica Aplicada III, Universitat Politècnica de Catalunya, Gran Capitán, s/n, E-08034, Barcelona, Spain
,
A. G. Mikhin Russian Research Center ‘Kurchatov Institute’, Kurchatov sq. 1, 123182, Moscow, Russia
&
A. Serra Departament de Matemàtica Aplicada III, Universitat Politècnica de Catalunya, Gran Capitán, s/n, E-08034, Barcelona, Spain
Pages 361-381 | Received 13 May 1994, Accepted 10 Jan 1995, Published online: 27 Sep 2006

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A. C. Arokiam, A. V. Barashev, D. J. Bacon & Y. N. Osetsky. (2007) Atomic-scale computer simulation study of the interaction of Cu-rich precipitates with irradiation-produced defects in α-Fe. Philosophical Magazine 87:6, pages 925-943.
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M. I. Mendelev, S. Han, D. J. Srolovitz, G. J. Ackland, D. Y. Sun & M. Asta. (2003) Development of new interatomic potentials appropriate for crystalline and liquid iron . Philosophical Magazine 83:35, pages 3977-3994.
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M. A. Puigvi, Yu.N. Osetsky & A. Serra. (2003) Point-defect clusters and dislocation loops in bcc metals: Continuum and atomistic study. Philosophical Magazine 83:7, pages 857-871.
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J.J. Blackstock & G.J. Ackland. (2001) Phase transitions of copper precipitates in Fe–Cu alloys. Philosophical Magazine A 81:9, pages 2127-2148.
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Yu.N. Osetsky, A. Serra, B.N. Singh & S.I. Golubov. (2000) Structure and properties of clusters of self-interstitial atoms in fcc copper and bcc iron. Philosophical Magazine A 80:9, pages 2131-2157.
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Yu.N. Osetsky, A. Serra, M. Victoria, S.I. Golubov & V. Priego. (1999) Vacancy loops and stacking-fault tetrahedra in copper. Philosophical Magazine A 79:9, pages 2285-2311.
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Yu.N. Osetsky, A. Serra, M. Victoria, S.I. Golubov & V. Priego. (1999) Vacancy loops and stacking-fault tetrahedra in copper. Philosophical Magazine A 79:9, pages 2259-2283.
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A.G. Mikhin & N. De Diego. (1999) Interionic potential model for the Al-Li system. Philosophical Magazine A 79:5, pages 1233-1246.
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C.S. Becquart, C. Domain, J. Ruste, Y. Souffez, J.C. Turbatte & J.C. Van Duysen. (1997) Computer simulations study of iron–copper alloy. Radiation Effects and Defects in Solids 141:1-4, pages 325-336.
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Yu.N. Osetsky & A. Serra. (1997) Study of copper precipitates in α-iron by computer simulation. Philosophical Magazine A 75:4, pages 1097-1115.
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G.J. Ackland, D.J. Bacon, A.F. Calder & T. Harry. (1997) Computer simulation of point defect properties in dilute Fe—Cu alloy using a many-body interatomic potential. Philosophical Magazine A 75:3, pages 713-732.
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Articles from other publishers (51)

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A. B. Sivak, D. N. Demidov & P. A. Sivak. (2023) Diffusion Characteristics of Self-Point Defects in Copper: Molecular Dynamic Study. Physics of Atomic Nuclei 85:7, pages 1245-1255.
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Isaac Toda-Caraballo, Jan S. Wróbel & Duc Nguyen-Manh. (2022) Generalized universal equation of states for magnetic materials: A novel formulation for an interatomic potential in Fe. Physical Review Materials 6:4.
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Lívia B. Pártay. (2018) On the performance of interatomic potential models of iron: Comparison of the phase diagrams. Computational Materials Science 149, pages 153-157.
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Yanliang Yi, Jiandong Xing, Mingjia Wan, Langlang Yu, Yafang Lu & Yongxin Jian. (2017) Effect of Cu on microstructure, crystallography and mechanical properties in Fe-B-C-Cu alloys. Materials Science and Engineering: A 708, pages 274-284.
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Qian Zhang, Wenpeng Song, Guangwei Huang, Li Lou, Siyuan Cheng, Hongyangsu Zhang, Yinhuan Ji, Xiaohong Li & Xiangyi Zhang. (2016) Phase transition of nanocrystalline–amorphous Sm10.9Co66.5Fe22.6 alloy: Nucleation, growth kinetics and atomic process. Journal of Alloys and Compounds 659, pages 217-223.
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Rita Khanna & Veena Sahajwalla. 2014. Treatise on Process Metallurgy. Treatise on Process Metallurgy 287 393 .
Yachao Wang & Jing Shi. (2013) Effects of water molecules on tribological behavior and property measurements in nano-indentation processes - a numerical analysis. Nanoscale Research Letters 8:1.
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Paul Erhart, Jaime Marian & Babak Sadigh. (2013) Thermodynamic and mechanical properties of copper precipitates in -iron from atomistic simulations . Physical Review B 88:2.
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J. Liu, R.L. Davidchack & H.B. Dong. (2013) Molecular dynamics calculation of solid–liquid interfacial free energy and its anisotropy during iron solidification. Computational Materials Science 74, pages 92-100.
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Haixuan Xu, Yury N. Osetsky & Roger E. Stoller. (2012) Cascade annealing simulations of bcc iron using object kinetic Monte Carlo. Journal of Nuclear Materials 423:1-3, pages 102-109.
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Z.W. Zhang, C.T. Liu, X-.L. Wang, M.K. Miller, D. Ma, G. Chen, J.R. Williams & B.A. Chin. (2012) Effects of proton irradiation on nanocluster precipitation in ferritic steel containing fcc alloying additions. Acta Materialia 60:6-7, pages 3034-3046.
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G.J. Ackland, K. DʼMellow, S.L. Daraszewicz, D.J. Hepburn, M. Uhrin & K. Stratford. (2011) The MOLDY short-range molecular dynamics package. Computer Physics Communications 182:12, pages 2587-2604.
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S. L. Dudarev, M. R. Gilbert, K. Arakawa, H. Mori, Z. Yao, M. L. Jenkins & P. M. Derlet. (2010) Langevin model for real-time Brownian dynamics of interacting nanodefects in irradiated metals. Physical Review B 81:22.
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I. V. Valikova & A. V. Nazarov. (2010) Simulation of characteristics determining pressure effects on self-diffusion in BCC and FCC metals. The Physics of Metals and Metallography 109:3, pages 220-226.
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M R Gilbert, S L Dudarev, P M Derlet & D G Pettifor. (2008) Structure and metastability of mesoscopic vacancy and interstitial loop defects in iron and tungsten. Journal of Physics: Condensed Matter 20:34, pages 345214.
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I. V. Valikova & A. V. Nazarov. (2008) Simulation of characteristics determining pressure effects on the concentration and diffusivity of vacancies in BCC metals: A new approach. The Physics of Metals and Metallography 105:6, pages 544-552.
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D. A. Terentyev, L. Malerba & M. Hou. (2007) Dimensionality of interstitial cluster motion in bcc-Fe. Physical Review B 75:10.
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A. Caro, M. Caro, E.M. Lopasso, P.E.A. Turchi & D. Farkas. (2006) Thermodynamics of Fe–Cu alloys as described by a classic potential. Journal of Nuclear Materials 349:3, pages 317-326.
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Byeong-Joo Lee, Brian D. Wirth, Jae-Hyeok Shim, Junhyun Kwon, Sang Chul Kwon & Jun-Hwa Hong. (2005) Modified embedded-atom method interatomic potential for the alloy system and cascade simulations on pure Fe and alloys . Physical Review B 71:18.
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A. C. Arokiam, A. V. Barashev, D. J. Bacon & Yu. N. Osetsky. (2005) Simulation of copper atom diffusion via the vacancy mechanism in a dilute Fe-Cu alloy. Physical Review B 71:17.
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A. Caro, P.E.A. Turchi, M. Caro & E.M. Lopasso. (2005) Thermodynamics of an empirical potential description of Fe–Cu alloys. Journal of Nuclear Materials 336:2-3, pages 233-242.
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William J. Weber, Fei Gao, Ram Devanathan, Weilin Jiang & Y. Zhang. (2005) Defects and Ion-Solid Interactions in Silicon Carbide. Materials Science Forum 475-479, pages 1345-1350.
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Fei Gao, William J. Weber, M. Posselt & V. Belko. (2004) Atomic Computer Simulations of Defect Migration in 3C and 4H-SiC. Materials Science Forum 457-460, pages 457-460.
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Fei Gao, William J. Weber, M. Posselt & V. Belko. (2004) Atomistic study of intrinsic defect migration in 3C-SiC. Physical Review B 69:24.
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A.V. Barashev, S.I. Golubov, D.J. Bacon, P.E.J. Flewitt & T.A. Lewis. (2004) Copper precipitation in Fe–Cu alloys under electron and neutron irradiation. Acta Materialia 52:4, pages 877-886.
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D.J Bacon & Yu.N Osetsky. (2004) Multiscale modelling of radiation damage in metals: from defect generation to material properties. Materials Science and Engineering: A 365:1-2, pages 46-56.
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E. M. Lopasso, M. Caro, A. Caro & P. E. A. Turchi. (2003) Phase diagram of an empirical potential: The case of Fe-Cu. Physical Review B 68:21.
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D.J Bacon, Yu.N Osetsky, R Stoller & R.E Voskoboinikov. (2003) MD description of damage production in displacement cascades in copper and α-iron. Journal of Nuclear Materials 323:2-3, pages 152-162.
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Yu.N Osetsky & D.J Bacon. (2003) Atomic-scale modelling of primary damage and properties of radiation defects in metals. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 202, pages 31-43.
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William J. Weber, Fei Gao, Ram Devanathan, Weilin Jiang & Yanwen Zhang. (2011) Experimental and Computational Studies of Ion-Solid Interactions in Silicon Carbide. MRS Proceedings 792.
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Yu.N. Osetsky, D.J. Bacon, B.N. Singh & B. Wirth. (2002) Atomistic study of the generation, interaction, accumulation and annihilation of cascade-induced defect clusters. Journal of Nuclear Materials 307-311, pages 852-861.
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Yu.N. Osetsky, D.J. Bacon & B.N. Singh. (2002) Statistical analysis of cluster production efficiency in MD simulations of cascades in copper. Journal of Nuclear Materials 307-311, pages 866-870.
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Y. N. Osetsky, D. J. Bacon & N. de Diego. (2002) Anisotropy of point defect diffusion in alpha-zirconium. Metallurgical and Materials Transactions A 33:3, pages 777-782.
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A. Serra. (2001) Atomic Computer Simulation: Large Scale Calculations of Defect Properties by Empirical Potentials. physica status solidi (b) 227:1, pages 151-175.
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F Gao, D.J Bacon, P.E.J Flewitt & T.A Lewis. (2001) The influence of strain on defect generation by displacement cascades in α-iron. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 180:1-4, pages 187-193.
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Yu.N Osetsky & D.J Bacon. (2001) Defect cluster formation in displacement cascades in copper. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 180:1-4, pages 85-90.
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C.S. Becquart, C. Domain, J.C. van Duysen & J.M. Raulot. (2001) The role of Cu in displacement cascades examined by molecular dynamics. Journal of Nuclear Materials 294:3, pages 274-287.
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C.S Becquart, C Domain, A Legris & J.C Van Duysen. (2000) Influence of the interatomic potentials on molecular dynamics simulations of displacement cascades. Journal of Nuclear Materials 280:1, pages 73-85.
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Yuri N. Osetsky & David J. Bacon. (2011) Defect Cluster Formation in High Energy Displacement Cascades in Copper. MRS Proceedings 650.
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R Schäublin, A Almazouzi, Y Dai, Yu.N Osetsky & M Victoria. (2000) Quantitative analysis of CTEM images of small dislocation loops in Al and stacking fault tetrahedra in Cu generated by molecular dynamics simulation. Journal of Nuclear Materials 276:1-3, pages 251-257.
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Yu.N. Osetsky, A. Serra & V. Priego. (2000) Interactions between mobile dislocation loops in Cu and α-Fe. Journal of Nuclear Materials 276:1-3, pages 202-212.
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Yu.N Osetsky, D.J Bacon, A Serra, B.N Singh & S.I Golubov. (2000) Stability and mobility of defect clusters and dislocation loops in metals. Journal of Nuclear Materials 276:1-3, pages 65-77.
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N. Stritt, J. Jolie, M. Jentschel, H. G. Börner & H. Lehmann. (1999) Slowing down of atoms in metals studied by the Doppler-broadened γ-ray line shapes produced after thermal-neutron capture in Fe and Cr crystals. Physical Review B 60:9, pages 6476-6483.
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Yu.N. Osetsky, D.J. Bacon & A. Serra. (2011) Atomistic Simulation of Mobile Defect Clusters in Metals. MRS Proceedings 540.
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Yu.N. Osetsky, D.J. Bacon & A. Serra. (2011) Atomistic Simulation of Mobile Defect Clusters in Metals. MRS Proceedings 538.
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Yu.N. Osetsky, A. Serra & V. Priego. (2011) Mobility of Self-Interstitial Clusters in FE and CU. MRS Proceedings 527.
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Yu.N. Osetsky, A. Serra, V. Priego, F. Gao & D.J. Bacon. (2011) Mobility of Self-Interstitials in FCC and BCC Metals. MRS Proceedings 527.
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Yu. N. Osetsky & A. Serra. (1998) Computer-simulation study of high-temperature phase stability in iron. Physical Review B 57:2, pages 755-763.
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Yu.N. Osetsky, M. Victoria, A. Serra, S.I. Golubov & V. Priego. (1997) Computer simulation of vacancy and interstitial clusters in bcc and fcc metals. Journal of Nuclear Materials 251, pages 34-48.
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