Abstract
Effects of W on structural evolution and diffusivity of Ni–10W and Ni–20W (at.%) melts are studied via ab initio molecular dynamic simulations. The atomic local topology is characterized in terms of pair correlation functions, structure factors, bond pairs, and topological structures. It is observed that the Ni–20W melt is more closely packed than the Ni–10W, showing higher average coordination number and more Voronoi polyhedra with high coordination numbers. The tracer diffusion coefficients of Ni and W calculated by the mean-squared displacement are very close to each other in both Ni–W alloys. Comparing with their self-diffusion coefficients of pure Ni and pure W, the tracer diffusion coefficient of Ni in Ni–W melts decreases, while that of W increases. Nearly identical tracer diffusivities of Ni and W in Ni–W melts attribute to the formation of local solute-centered polyhedra with high deformation electron density severing as bridges between various atomic clusters and strengthening the atomic bonding, indicating the collective motion of Ni and W in those melts. Moreover, atomic bonds of Ni–W metallic melts characterized by the deformation electron density present the network among different atomic clusters, revealing the physical nature of the collective motions between W and Ni.
Graphical Abstract
Similar content being viewed by others
References
Cavaletti E, Naveos S, Mercier S, Josso P, Bacos MP, Monceau D (2009) Ni–W diffusion barrier: its influence on the oxidation behaviour of a beta-(Ni, Pt)Al coated fourth generation nickel-base superalloy. Surf Coat Technol 204:761–765
Wang H, Liu R, Cheng F, Cao Y, Ding G, Zhao X (2010) Electrodepositing amorphous Ni–W alloys for MEMS. Microelectron Eng 87:1901–1906
Krolikowski A, Plonska E, Ostrowski A, Donten M, Stojek Z (2009) Effects of compositional and structural features on corrosion behavior of nickel–tungsten alloys. J Solid State Electrochem 13:263–275
Sriraman KR, Raman SGS, Seshadri SK (2006) Synthesis and evaluation of hardness and sliding wear resistance of electrodeposited nanocrystalline Ni–W alloys. Mater Sci Eng, A 418:303–311
Sriraman KR, Ganesh Sundara Raman S, Seshadri SK (2007) Corrosion behaviour of electrodeposited nanocrystalline Ni–W and Ni–Fe–W alloys. Mater Sci Eng A 460:39–45
Detor AJ, Miller MK, Schuh CA (2006) Solute distribution in nanocrystalline Ni–W alloys examined through atom probe tomography. Philos Mag 86:4459–4475
Rupert TJ, Schuh CA (2010) Sliding wear of nanocrystalline Ni–W: structural evolution and the apparent breakdown of Archard scaling. Acta Mater 58:4137–4148
Trelewicz JR, Schuh CA (2009) Grain boundary segregation and thermodynamically stable binary nanocrystalline alloys. Phys Rev B 79:094112
Van Den Avyle JA, Brooks JA, Powell AC (1998) Reducing defects in remelting processes for high-performance alloys. JOM 50:22–25
Valdes J, Shang S-L, Liu Z-K, King P, Liu X (2010) Quenching differential thermal analysis and thermodynamic calculation to determine partition coefficients of solute elements in simplified Ni-base superalloys. Met Mater Trans A 41:487–498
Hui X, Lin DY, Chen XH, Wang WY, Wang Y, Shang SL, Liu ZK (2013) Structural mechanism for ultrahigh-strength Co-based metallic glasses. Scripta Mater 68:257–260
Sheng HW, Luo WK, Alamgir FM, Bai JM, Ma E (2006) Atomic packing and short-to-medium-range order in metallic glasses. Nature 439:419–425
Hui X, Fang HZ, Chen GL, Shang SL, Wang Y, Qin JY, Liu ZK (2009) Atomic structure of Zr41.2Ti13.8Cu12.5Ni10Be22.5 bulk metallic glass alloy. Acta Mater 57:376–391
Wang SY, Kramer MJ, Xu M, Wu S, Hao SG, Sordelet DJ, Ho KM, Wang CZ (2009) Experimental and ab initio molecular dynamics simulation studies of liquid Al60Cu40 alloy. Phys Rev B 79:144205
Wang WY, Fang HZ, Shang SL, Zhang H, Wang Y, Hui X, Mathaudhu S, Liu ZK (2011) Atomic structure and diffusivity in liquid Al80Ni20 by ab initio molecular dynamics simulations. Phys B Condens Matter 406:3089–3097
Han JJ, Wang WY, Liu XJ, Wang CP, Hui XD, Liu ZK (2014) Effect of solute atoms on glass-forming ability for Fe–Y–B alloy: an ab initio molecular dynamics study. Acta Mater 77:96–110
Fang HZ, Wang WY, Jablonski PD, Liu ZK (2012) Effects of reactive elements on the structure and diffusivity of liquid chromia: an ab initio molecular dynamics study. Phys Rev B 85:014207
Jakse N, Pasturel A (2007) Modeling the structural, dynamical, and magnetic properties of liquid Al1–xMnx (x = 0.14, 0.2, and 0.4): a first-principles investigation. Phys Rev B 76:024207
Han J, Wang WY, Wang C, Hui X, Liu X, Liu Z-K (2014) Origin of enhanced glass-forming ability of Ce-containing Al–Fe alloy: ab initio molecular dynamics study. Intermetallics 46:29–39
Wang WY, Shang SL, Fang HZ, Zhang H, Wang Y, Mathaudhu S, Hui X, Liu ZK (2012) Effect of composition on atomic structure, diffusivity and viscosity of liquid Al–Zr alloys. Metall Mater Trans A 43:3471–3480
Han JJ, Wang WY, Wang CP, Wang Y, Liu XJ, Liu ZK (2013) Accurate determination of thermodynamic properties for liquid alloys based on ab initio molecular dynamics simulation. Fluid Phase Equilib 360:44–53
Gu TK, Bian XF, Qin JY, Xu CY (2005) Ab initio molecular-dynamics simulations of liquid GaSb and InSb. Phys Rev B 71:104206
Zhang H, Shang SL, Wang WY, Wang Y, Hui XD, Chen LQ, Liu ZK (2014) Structure and energetics of Ni from ab initio molecular dynamics calculations. Comput Mater Sci 89:242–246
Waseda Y, Okazaki H, Masumoto T (1977) Current views on structure and crystallization of metallic glasses. J Mater Sci 12:1927–1949. doi:10.1007/BF00561964
Waseda Y, Chen HS (1980) On the structure of metallic glasses of transition metal-metalloid systems. Sci Rep Res Tohoku A 28:143–155
Waseda Y (1980) The structure of non-crystalline materials: liquids and amorphous solids. McGraw-Hill, New York
Meyer A, Stuber S, Holland-Moritz D, Heinen O, Unruh T (2008) Determination of self-diffusion coefficients by quasielastic neutron scattering measurements of levitated Ni droplets. Phys Rev B 77:092201
Kresse G, Furthmuller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169–11186
Kresse G, Furthmuller J (1996) Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6:15–50
Wang Y, Perdew JP (1991) Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling. Phys Rev B 44:13298–13307
Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59:1758–1775
Woodward C, Asta M, Trinkle DR, Lill J, Angioletti-Uberti S (2010) Ab initio simulations of molten Ni alloys. J Appl Phys 107:113522
Blochl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953–17979
Zhao YF, Lin DY, Chen XH, Liu ZK, Hui XD (2014) Sluggish mobility and strong icosahedral ordering in Mg–Zn–Ca liquid and glassy alloys. Acta Mater 67:266–277
Nose S (1984) A unified formulation of the constant temperature molecular-dynamics methods. J Chem Phys 81:511–519
Zhang YN, Wang L, Wang WM, Zhou JK (2006) Structural transition of sheared-liquid metal in quenching state. Phys Lett A 355:142–147
Gao R, Hui X, Fang HZ, Liu XJ, Chen GL, Liu ZK (2008) Structural characterization of Mg65Cu25Y10 metallic glass from ab initio molecular dynamics. Comput Mater Sci 44:802–806
Holland-Moritz D, Stüber S, Hartmann H, Unruh T, Hansen T, Meyer A (2009) Structure and dynamics of liquid Ni36 Zr64 studied by neutron scattering. Phys Rev B 79:064204
Honeycutt JD, Andersen HC (1987) Molecular-dynamics study of melting and freezing of small Lennard-Jones clusters. J Phys Chem 91:4950–4963
Borodin VA (1999) Local atomic arrangements in polytetrahedral materials. Philos Mag A 79:1887–1907
Wang WY, Shang SL, Wang Y, Darling KA, Mathaudhu SN, Hui XD, Liu ZK (2012) Electron localization morphology of the stacking faults in Mg: a first-principles study. Chem Phys Lett 551:121–125
Wang WY, Shang SL, Wang Y, Darling KA, Kecskes LJ, Mathaudhu SN, Hui XD, Liu Z-K (2014) Electronic structures of long periodic stacking order structures in Mg: a first-principles study. J Alloy Compd 586:656–662
Nakashima PNH, Smith AE, Etheridge J, Muddle BC (2011) The bonding electron density in aluminum. Science 331:1583–1586
Wang WY, Shang SL, Wang Y, Mei Z-G, Darling KA, Kecskes LJ, Mathaudhu SN, Hui XD, Liu Z-K (2014) Effects of alloying elements on stacking fault energies and electronic structures of binary Mg alloys: a first-principles study. Mater Res Lett 2:29–36
Momma K, Izumi F (2008) VESTA: a three-dimensional visualization system for electronic and structural analysis. J Appl Crystallogr 41:653–658
Momma K, Izumi F (2011) VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J Appl Crystallogr 44:1272–1276
Horbach J, Das SK, Griesche A, Macht MP, Frohberg G, Meyer A (2007) Self-diffusion and interdiffusion in Al80Ni20 melts: simulation and experiment. Phys Rev B 75:174304
Fang HZ, Hui X, Chen GL, Liu ZK (2008) Structural evolution of Cu during rapid quenching by ab initio molecular dynamics. Phys Lett A 372:5831–5837
Lazarev NP, Bakai AS, Abromeit C (2007) Molecular dynamics simulation of viscosity in supercooled liquid and glassy AgCu alloy. J Non-Cryst Solids 353:3332–3337
Gu TK, Qin JY, Bian XF (2007) Correlation between local structure of melts and glass forming ability for Al-based alloys: a first-principles study. Appl Phys Lett 91:081907
Mattern N, Kuhn U, Hermann H, Ehrenberg H, Neuefeind J, Eckert J (2002) Short-range order of Zr62 − x Ti x Al10Cu20Ni8 bulk metallic glasses. Acta Mater 50:305–314
Sears VF (1986) In: Kurt S, David LP (eds) Methods in experimental physics. Academic Press, Dordrecht, pp. 521–550
Fang HZ, Hui X, Chen GL, Ottking R, Liu YH, Schaefer JA, Liu ZK (2008) Ab initio molecular dynamics simulation for structural transition of Zr during rapid quenching processes. Comput Mater Sci 43:1123–1129
Jakse N, Pasturel A (2003) Local order of liquid and supercooled Zirconium by ab initio molecular dynamics. Phys Rev Lett 91:195501
Jakse N, Pasturel A (2006) Local order of liquid and undercooled transition metal based systems: ab initio molecular dynamics study. Mod Phys Lett B 20:655–674
Jakse N, Lebacq O, Pasturel A (2004) Ab initio molecular-dynamics simulations of short-range order in liquid Al80Mn20 and Al80Ni20 alloys. Phys Rev Lett 93:207801
Biazzo I, Caltagirone F, Parisi G, Zamponi F (2009) Theory of amorphous packings of binary mixtures of hard spheres. Phys Rev Lett 102:195701
Sheng HW, Cheng YQ, Lee PL, Shastri SD, Ma E (2008) Atomic packing in multicomponent aluminum-based metallic glasses. Acta Mater 56:6264–6272
Luo WK, Sheng HW, Ma E (2006) Pair correlation functions and structural building schemes in amorphous alloys. Appl Phys Lett 89:131927
Gabriel A, Lukas HL, Allibert CH, Ansara I (1985) Experimental and calculated phase-diagrams of the Ni–W, Co–W and Co–Ni–W system. Zeitschrift Fur Metallkunde 76:589–595
Gupta KP (2000) The Co–Ni–W (cobalt–nickel–tungsten) system. J Phase Equilib 21:396–401
Faupel F, Frank W, Macht M-P, Mehrer H, Naundorf V, Rätzke K, Schober HR, Sharma SK, Teichler H (2003) Diffusion in metallic glasses and supercooled melts. Rev Mod Phys 75:237–280
Yu H-B, Wang W-H, Samwer K (2013) The β relaxation in metallic glasses: an overview. Mater Today 16:183–191
Stevenson JD, Wolynes PG (2010) A universal origin for secondary relaxations in supercooled liquids and structural glasses. Nat Phys 6:62–68
Yu HB, Samwer K, Wu Y, Wang WH (2012) Correlation between beta relaxation and self-diffusion of the smallest constituting atoms in metallic glasses. Phys Rev Lett 109:095508
Acknowledgements
This work was financially supported by the National Science Foundation (Grant No. DMR-1006557) and the Army Research Laboratory (W911NF-08-2-0064 and W911NF-09-2-0045) in the Unites States, National Natural Science Foundation of China (50431030 and 50871013), and National Basic Research Program of China (2007CB613901). W.Y. Wang acknowledges the support from the Project Based Personnel Exchange Program with American Academic Exchange Service and China Scholarship Council (2008[3072]). First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported by the Materials Simulation Center and the Research Computing and Cyberinfrastructure unit at the Pennsylvania State University. Calculations were also carried out on the CyberStar cluster funded by NSF through grant OCI-0821527 and the XSEDE cluster through grant TG-DMR-140033 and TG-DMR-140063.
Author information
Authors and Affiliations
Corresponding authors
Rights and permissions
About this article
Cite this article
Wang, W.Y., Shang, S.L., Wang, Y. et al. Impact of W on structural evolution and diffusivity of Ni–W melts: an ab initio molecular dynamics study. J Mater Sci 50, 1071–1081 (2015). https://doi.org/10.1007/s10853-014-8664-7
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10853-014-8664-7