Development of a tight-binding model for Cu and its application to a Cu-heat-sink under irradiation
Source abstract
Abstract
An environment-dependent tight-binding potential model for copper within the framework of quantum theory is developed. Our benchmark calculations indicate that this model has good performance in describing the elastic property, the stability and the vibrational property of bulk copper, as well as in handling the clusters, the surfaces and the defective Cu systems. By combining this model with molecular dynamics, we study how the evolution of structural defects arising from the irradiation of the energetic particles influences the mechanical and the thermal properties of the copper-heat-sinks in fusion reactors. Based on our simulations, the heat blockade in the irradiated Cu-heat-sinks is predicted. This finding is valuable for the development of wall materials in fusion reactors.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Fusion materials and technologies · Nuclear Materials and Properties · High-pressure geophysics and materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (52)
Show source-provided references
1. Kalinin G, Matera R (1998) Comparative analysis of copper alloys for the heat sink of plasma facing components in ITER. J Nucl Mater 258–263:345–35010.1016/S0022-3115(98)00271-2 ↗
2. Itoh Y, Takahashi M, Takano H (1996) Design of tungsten/copper graded composite for high heat flux components. Fusion Eng Des 31:279–28910.1016/0920-3796(95)00432-7 ↗
3. Zhou ZJ, Song SX, Du J, Zhong ZH, Ge CC (2007) Performance of W/Cu FGM based plasma facing components under high heat load test. J Nucl Mater 363:1309–131410.1016/j.jnucmat.2007.01.184 ↗
4. Diaz de la Rubia T, Averback RS, Benedek R, King WE (1987) Role of thermal spikes in energetic displacement. Phys Rev Lett 59:1930–193310.1103/PhysRevLett.59.1930 ↗
5. Diaz de la Rubia T, Guinan MW (1991) New mechanism of defect production in metals: a molecular-dynamics study of interstitial-dislocation-loop formation in high-energy displacement cascades. Phys Rev Lett 66:2766–276910.1103/PhysRevLett.66.2766 ↗
6. Foreman AJE, Phythian WJ, English CA (1992) The molecular dynamics simulation of irradiation damage cascades in copper using a many-body potential. Philos Mag A 66(5):671–69510.1080/01418619208201584 ↗
7. Foreman AJE, Phythian WJ, English CA (1994) Molecular dynamics simulation of irradiation damage cascades in copper using a many-body potential. Radiat Eff Defect Solid 129:25–3010.1080/10420159408228875 ↗
8. Bai XM, Voter AF, Hoagland RG, Nastasi M, Uberuaga BP (2010) Efficient annealing of radiation damage near grain boundaries via interstitial emission. Science 327:1631–163410.1126/science.1183723 ↗
9. Nordlund K, Averback RS (1997) Point defect movement and annealing in collision cascades. Phys Rev B 56:2421–243110.1103/PhysRevB.56.2421 ↗
10. Nordlund K, Ghaly M, Averback RS, Caturla M, Rubia TD, Tarus J (1998) Defect production in collision cascades in elemental semiconductors and fcc metals. Phys Rev B 57:7556–757010.1103/PhysRevB.57.7556 ↗
11. Karolewski MA (2001) Tight-binding potentials for sputtering simulations with FCC and BCC metals. Radiat Eff Defect Solid 153:239–25510.1080/10420150108211842 ↗
12. Slater JC, Koster GF (1954) Simplified LCAO method for the periodic potential problem. Phys Rev 94:1498–152410.1103/PhysRev.94.1498 ↗
13. Tang MS, Wang CZ, Chan CT, Ho KM (1996) Environment-dependent tight-binding potential model. Phys Rev B 53:979–98210.1103/PhysRevB.53.979 ↗
14. Kwon I, Biswas R, Wang CZ, Ho KM, Soukoulis CM (1994) Transferable tight-binding models for silicon. Phys Rev B 49:7242–725010.1103/PhysRevB.49.7242 ↗
15. Wang CZ, Pan BC, Ho KM (1999) An environment-dependent tight-binding potential for Si. J Phys 11:2043–2049
16. Bernstein N, Mehl MJ, Papaconstantopoulos DA (2002) Nonorthogonal tight-binding model for germanium. Phys Rev B 66:07521210.1103/PhysRevB.66.075212 ↗
17. Li PF, Pan BC (2012) Transferable tight-binding potential for germanium. J Phys 24:305802
18. Haas H, Wang CZ, Fähnle M, Elsässer C, Ho KM (1998) Environment-dependent tight-binding model for molybdenum. Phys Rev B 57:1461–147010.1103/PhysRevB.57.1461 ↗
19. Mehl MJ, Papaconstantopoulos DA (1996) Applications of a tight-binding total-energy method for transition and noble metals: elastic constants, vacancies, and surfaces of monatomic metals. Phys Rev B 54:4519–452910.1103/PhysRevB.54.4519 ↗
20. Cazorla C, Alfé D, Gillan MJ (2009) Melting properties of a simple tight-binding model of transition metals. I. The region of half-filled d-band. J Chem Phys 130:17470710.1063/1.3126683 ↗
21. Lekka CE, Bernstein N, Papaconstantopoulos DA, Mehl MJ (2009) Properties of bcc metals by tight-binding total energy simulations. Mater Sci Eng B 163:8–1610.1016/j.mseb.2009.04.014 ↗
22. Sha XW, Papaconstantopoulos DA, Mehl MJ, Bernstein N (2011) Tight-binding study of hcp Zn and Cd. Phys Rev B 84:18410910.1103/PhysRevB.84.184109 ↗
23. Nguyen-Manh D, Pettifor DG, Vitek V (2000) Analytic environment-dependent tight-binding bond integrals: application to $${\rm MoSi}2$$ MoSi 2 . Phys Rev Lett 85:4136–413910.1103/PhysRevLett.85.4136 ↗
24. Nilsson G, Rolandson S (1973) Lattice dynamics of copper at 80 K. Phys Rev B 7:2393–240010.1103/PhysRevB.7.2393 ↗
25. Brandes EA (1983) Smithells metals reference book, 6th edn. Butterworths, London
26. David RL (2009) Handbook of chemistry and physics, 90th edn. CRC Press, Boca Raton
27. Ziegler JF, Biersack JP, Littmark U (1985) The stopping and range of ions in matter. Pergamon, New York, pp 93–129
28. Kresse G, Hafner J (1993) Ab initio molecular dynamics for liquid metals. Phys Rev B 47:558–56110.1103/PhysRevB.47.558 ↗
29. Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169–1118610.1103/PhysRevB.54.11169 ↗
30. Blöchl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953–1797910.1103/PhysRevB.50.17953 ↗
31. Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1992) Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys Rev B 46:6671–668710.1103/PhysRevB.46.6671 ↗
32. Siegel RW (1978) Vacancy concentrations in metals. J Nucl Mater 69–70:117–14610.1016/0022-3115(78)90240-4 ↗
33. Balluffi RW (1978) Vacancy defect mobilities and binding energies obtained from annealing studies. J Nucl Mater 69–70:240–26310.1016/0022-3115(78)90247-7 ↗
34. Ehrhart P (1978) The configuration of atomic defects as determined from scattering studies. J Nucl Mater 69–70:200–21410.1016/0022-3115(78)90244-1 ↗
35. Lam NQ, Degens L, Doan NV (1983) Calculations of the properties of self-interstitials and vacancies in the face-centred cubic metals Cu, Ag and Au. J Phys 13:2503–251610.1088/0305-4608/13/12/009 ↗
36. Lee BJ, Shim JH, Baskes MI (2003) Semiempirical atomic potentials for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb based on first and second nearest-neighbor modified embedded atom method. Phys Rev B 68:14411210.1103/PhysRevB.68.144112 ↗
37. Cleri F, Rosato V (1993) Tight-binding potentials for transition metals and alloys. Phys Rev B 48:22–3310.1103/PhysRevB.48.22 ↗
38. Li XC, Shu X, Liu YN, Gao F, Lu GH (2011) Modified analytical interatomic potential for a WH system with defects. J Nucl Mater 408:12–1710.1016/j.jnucmat.2010.10.020 ↗
39. Sébastien LR, Valeri P (2015) Mean square displacement of atoms-M.S.D. http://isaacs.sourceforge.net/phys/msd.html . Accessed 3 Jan 2015
40. Carter CB, Ray ILF (1977) On the stacking-fault energies of copper alloys. Philos Mag 35:189–20010.1080/14786437708235982 ↗
41. Heino P, Perondi L, Kaski K, Ristolainen E (1999) Stacking-fault energy of copper from molecular-dynamics simulations. Phys Rev B 60:14625–1463110.1103/PhysRevB.60.14625 ↗
42. Tyson WR, Miller WA (1977) Surface free energies of solid metals: estimation from liquid surface tension measurements. Surf Sci 62:267–27610.1016/0039-6028(77)90442-3 ↗
43. Spasov VA, Lee TH, Ervin KM (2000) Threshold collision-induced dissociation of anionic copper clusters and copper cluster monocarbonyls. J Chem Phys 112:1713–172010.1063/1.480736 ↗
44. Jug K, Zimmermann B, Calaminici P, Köster AM (2002) Structure and stability of small copper clusters. J Chem Phys 116:4497–450710.1063/1.1436465 ↗
45. Krasheninnikov AV, Nordlund K (2010) Ion and electron irradiation-induced effects in nanostructured materials. J Appl Phys 107:07130110.1063/1.3318261 ↗
46. Berendsen HJC, Postma JPM, Gunsteren WF, DiNola A, Haak JR (1984) Molecular dynamics with coupling to an external bath. J Chem Phys 81:3684–369010.1063/1.448118 ↗
47. Ghaly M, Averback RS (1994) Effect of viscous flow on ion damage near solid surfaces. Phys Rev Lett 72:364–36710.1103/PhysRevLett.72.364 ↗
48. Tang M, Colombo L, Zhu J, Rubia TD (1997) Intrinsic point defects in crystalline silicon: tight-binding molecular dynamics studies of self-diffusion, interstitial-vacancy recombination, and formation volumes. Phys Rev B 55:14279–1428910.1103/PhysRevB.55.14279 ↗
49. Caturla MJ, Rubia TD, Marques LA, Gilmer GH (1996) Ion-beam processing of silicon at keV energies: a molecular-dynamics study. Phys Rev B 54:16683–1669510.1103/PhysRevB.54.16683 ↗
50. Scheidemantel TJ, Ambrosch-Draxl C, Thonhauser T, Badding JV, Sofo JO (2003) Transport coefficients from first-principles calculations. Phys Rev B 68:12521010.1103/PhysRevB.68.125210 ↗
51. Madsen GKH (2006) Automated search for new thermoelectric materials: the case of LiZnSb. J Am Chem Soc 128:12140–1214610.1021/ja062526a ↗
52. Gao X, Uehara K, Klug DD, Patchkovskii S, Tse JS, Tritt TM (2005) Theoretical studies on the thermopower of semiconductors and low-band-gap crystalline polymers. Phys Rev B 72:12520210.1103/PhysRevB.72.125202 ↗