SMT22 -Conference on Surface Modification Technologies
                     2008-09-23

                  Surface tension ...
The industrial importance of the surface tension of liquid metals

Key role in casting and welding process, and its depend...
Diagram of a draining vessel viscometer

Experimental determination of surface tension and viscosity (see talk by S.R. Kir...
The Marangoni effect




Mass transfer on, or in, a liquid layer due to surface tension differences.


 ●   Interactions o...
Mixed results from experiments

Remarkable experimental progress achieved with the advent of levitation
processing and osc...
Over the decades many attempts to predict surface tension of
                      simple liquids [5]...
The interface bet...
Monte-Carlo (MC) and Molecular dynamics (MD) simulations


 1.Surface tension can be calculated either using the mechanica...
The importance of inter-atomic potentials- embedded atom
                        method (EAM) [6,7]


 ●   EAM = Central i...
EAM -total energy of atomic configuration (Etotal)

       Etotal = ∑ Fi (ρi) + ½∑ φij (rij)                      (1)
    ...
Surface tension via EAM/MEAM pair potentials for surfaces with
               non-negligible surface curvature [8]


 ●   ...
Theoretical Surface tension calculation using work of cohesion

Surface tension can also be simulated by calculating the w...
Ab-initio atomic-scale treatment of work of cohesion

Periodic unit cells:
 ● Identical dimensions

 ● Identical numbers o...
Thermal spraying research- Details of computational simulations



●   Molecular dynamics using EAM/MEAM LAMMPS molecular ...
Results: Comparison of Experiment [11] and theory for Ni
                                    9500

                       ...
Results:Comparison of Experiment and theory for Ni


From Figure 2:


Straight line fitted (correlation = 0.999) to data f...
Movie - MD simulation of molten Ni particle @ 1900K



●   1289 atoms (cluster is 3nm in diameter)


●   200 ps simulation...
Future work



 ●   Alloys: 95%Ni 5%Al


 ●   Effect of oxidation


 ●   inter-diffusion for metal-metal interfaces


 ●  ...
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Surface Tension in Liquid Nickel

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Surface Tension in Liquid Nickel

  1. 1. SMT22 -Conference on Surface Modification Technologies 2008-09-23 Surface tension of liquid Ni S. Jenkins and S.R. Kirk Dept. of Technology, Mathematics & CS, University West, P.O. Box 957, Trollhättan, SE 461 29, Sweden. Project website: http://beacon.webhop.org Production Technology Centre Website http://www3.innovatum.se/pages/default.asp?sectionid=2503
  2. 2. The industrial importance of the surface tension of liquid metals Key role in casting and welding process, and its dependence on temperature -> Marangoni convection. ● Recent and considerable efforts have been directed towards the experimental measurement of the surface tension and T dependence for molten metals. ● Vital for determining contact angle in deposition of liquid metals, e.g. thermal spraying ● Influences structure of deposited films
  3. 3. Diagram of a draining vessel viscometer Experimental determination of surface tension and viscosity (see talk by S.R. Kirk). [1] R. F Brooks, A.T Dinsdale and P.N Quested, Meas. Sci. Technol. 16 (2005) 354–362
  4. 4. The Marangoni effect Mass transfer on, or in, a liquid layer due to surface tension differences. ● Interactions occur between the molecules of a liquid and those of any liquid or gaseous substance which is not soluble in the liquid; --> result in the formation of an interface ● Energy is required to change the form of this interface or surface. ● The work required to change the shape of a given surface is known as the interfacial or surface tension.
  5. 5. Mixed results from experiments Remarkable experimental progress achieved with the advent of levitation processing and oscillating drop techniques [2–4]. BUT Experiments suffers from the ambiguities in the interpretation of the resulting frequency spectra [2]. Experimental data on liquid metal and alloy surface tension (and its temperature dependence) is very sparse in the literature, especially above 1600oC [2] S. Sauerland, G. Lohofer, I. Egry, J. Non-Crystalline Solids 156–158 (1993) 833–836. [3] K.C. Mills, R.F. Brooks, Mater. Sci. Eng. A178 (1994) 77–81. [4] J. Egry, G. Lohofer, S. Sauerland, Int. J. Thermophys. 14 (1993) 573–584.
  6. 6. Over the decades many attempts to predict surface tension of simple liquids [5]... The interface between laboratory experiments and theory ● Computer simulation with Monte Carlo (MC): ○ Stochastic process ; moving molecules one at a time, generates a Boltzman-weighted chain of configuration of a given N-particle system. ○ The quantities of interest are obtained as configurational averages of the long chain. or ● Molecular dynamics (MD) methods ○ Repeatedly evaluate instantaneous forces on particles (atoms) e.g. using pair-potentials, calculate acceleration, velocity and new position using Newton's Laws, take small timestep forward ○ Adjust velocities to provide thermostatting (control temperature) [5] J. Miyazaki, J.A. Barker, G.M. Pound, J. Chem. Phys. 64 (1976) 3364–3369.
  7. 7. Monte-Carlo (MC) and Molecular dynamics (MD) simulations 1.Surface tension can be calculated either using the mechanical expression for the surface stress, or 2. Surface free energy; the free energy required to create reversibly a surface in bulk liquid is calculated directly [5]. Unfortunately ... 1. Suffers from rather high fluctuation and statistical uncertainty, 2. Introduces additional complexity into performance.
  8. 8. The importance of inter-atomic potentials- embedded atom method (EAM) [6,7] ● EAM = Central importance for the simulation of liquid metals: ● EAM = semi-empirical potentials based on density functional theory(DFT) DFT = energy of an arbitrary configuration of atoms is a unique function of the electron distribution. total energy of atomic configuration = embedding energy + short-range doubly screened pair interaction(for the core–core repulsion). embedding energy = energy required to ‘embed’ each atom into the local electron density contributed by all other atoms.
  9. 9. EAM -total energy of atomic configuration (Etotal) Etotal = ∑ Fi (ρi) + ½∑ φij (rij) (1) i ij,i≠j ρi = ∑ fj (rij) (2) j≠i Fi = embedding energy for placing an atom into that electron density (ρi) φij = short-range pair interaction representing the core–core repulsion rij = separation of atoms i and j ri = total local electron density at atom i, computed as a superposition of (ρi) of the rest of the atoms in the system fj(rij) = atomic (ρi) of atom j due to atom i. The sums are over all atoms within a defined cutoff radius. MEAM = Modified EAM uses eqns. (1) and (2) with an angular dependence included in φij [6] M.S. Daw, M.I. Baskes, Phys. Rev. Lett. 50 (1983) 1285. [7] M.S. Daw, M.I. Baskes, Phys. Rev. B 29 (1984) 6443.
  10. 10. Surface tension via EAM/MEAM pair potentials for surfaces with non-negligible surface curvature [8] ● Approach based on EAM/MEAM potentials and molecular dynamics ● Melt and equilibrate approximately spherical particle made of Ni atoms in vacuum at fixed T ● Calculate position of centre of mass at every timestep ● Calculate time-averaged density, force and potential energy in radial 'shells' r→r+∆r , as a function of r ● Find radius rs of maximum interparticle attraction (surface minimum in F) → surface energy Es ● Surface tension = Es /4π rs2 [8] Kirkman et. al. , Computational Materials Science 30 (2004) 126–130
  11. 11. Theoretical Surface tension calculation using work of cohesion Surface tension can also be simulated by calculating the work of cohesion of the liquid. Figure 1. The process of producing two new interfaces from a liquid column[8] [9] M. Chen, C. Yang and Z-Y. Guo, Materials Science and Engineering A292 (2000) 203–206
  12. 12. Ab-initio atomic-scale treatment of work of cohesion Periodic unit cells: ● Identical dimensions ● Identical numbers of Ni atoms Calculation with Quantum- Espresso [9] ab-initio code: ● DFT, PBE/GGA exchange correlation ● Ultrasoft pseudopotential with non-linear core corrections ● 30 Ry basis set cutoff ● Evaluate ∆E , then surface tension = ∆E / (2 x cross-sectional area of cell) Future Enhancements (in progress): ● Carr-Parrinello MD treatment for relaxation at finite temperature ● Sampling over larger cell (computationally demanding) [10] P. Giannozzi et al., http://www.quantum-espresso.org
  13. 13. Thermal spraying research- Details of computational simulations ● Molecular dynamics using EAM/MEAM LAMMPS molecular dynamics code ● Using accurate ab-initio treatment of transport properties on bulk calculations ● Multibody atomic potentials based on DFT ● Projector-augmented plane wave approach using open-source codes
  14. 14. Results: Comparison of Experiment [11] and theory for Ni 9500 9000 8500 Mass density Kg/m3 8000 7500 liquid Ni (Calculated) Ni (Experiment) 7000 500 1000 1500 2000 2500 3000 Temperature/K Figure 2. The variation of the mass density with temperature in Ni [11] A.T. Dinsdale: SGTC data for pure elements, CALPHAD 15 81991) 317/425.
  15. 15. Results:Comparison of Experiment and theory for Ni From Figure 2: Straight line fitted (correlation = 0.999) to data from computer simulations Periodic unit cells (1985 atoms) nPT, 1 bar pressure ● mass density at room temperature = 8908 kg/m3 ● excellent agreement between theory and experiment for liquid Ni ● Melting point of Ni at 1728K corresponds to 'jump' in Figure 2.
  16. 16. Movie - MD simulation of molten Ni particle @ 1900K ● 1289 atoms (cluster is 3nm in diameter) ● 200 ps simulation run ● Carved from Ni crystal, temperature ramped from 300 K until melted ● equilibrated at 1900K
  17. 17. Future work ● Alloys: 95%Ni 5%Al ● Effect of oxidation ● inter-diffusion for metal-metal interfaces ● Temperature variation for the above See 3D model and movie of rippling Ni particle see also beacon.webhop.org

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