Tribology International 105 (2017) 185–192

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Tribology International
journal homepage: www.elsevier.com/locate/triboint

A comprehensive study on the surface tribology of Ta thin film using MARK

molecular dynamics simulation: The effect of TaN interlayer, power and
temperature
⁎
M. Nikravesha, , G.H. Akbaria, A. Poladib
a
Department of Material Science and Engineering, Shahid Bahonar University, Kerman, Iran
b
Faculty of Materials Science and Engineering, Semnan University, Semnan, Iran

A R T I C L E I N F O A BS T RAC T

Keywords: Molecular dynamics simulations (MD) was carried out to investigate the surface nano-tribology of grown Ta
Molecular dynamics sputtered thin films on stainless steel with and without TaN interlayer. Ta and TaN films were deposited by
Roughness magnetron sputtering technique at different temperatures. Argon and nitrogen mixture gas was used to create
Sputtering TaN interlayer. Using AFM technique, the surface of sputtered thin films was characterized. MD simulation
Tantalum
results were validated by experimental results and a good consistency was observed the two techniques. The
AFM characterization
effects of TaN interlayer and process parameters were investigated. The results showed that the surface
roughness can be remarkably improved by using a TaN seed layer. Higher sputtering powers at lower
temperatures provide the best condition to produce smoother Ta films.

1. Introduction
Recently tantalum based films have been extensively studied and
used owing to their excellent properties such as corrosion resistance,
high conductivity, biocompatibility, high melting point, high ductility
and high strength at high temperatures [1–5]. They can potentially be
applied in proton exchange membrane fuel cells (PEMFCs), biocom-
patible coating in vitro and vivo [5,6]. Ta thin films are currently used
in semiconductor industry for microelectronic devices [7–9] and
mechanically protecting coatings [10,11]. However, Ta films, which
are deposited via sputtering, have not the same properties (such as
surface roughness, porosity, grain size and etc.) as the bulk material
due to differences in their processing techniques and structures.
Surface roughness of deposited thin films is practically one of the
most important factor in bio-compliant coatings on medical implants
[12,13], friction coefficient of coating [14,15], the interfacial contact
resistance (ICR) in PEMFCs system [16], adhesive strength of nano-
scale contacts [17] and components for water wetting properties [18].
Furthermore, as reported by Maeng [19] and Evgeny [20], the increase
of surface roughness of deposited films may lead to increase of
corrosion rate which significantly affects both protein adsorption and
cellular response in biomedical applications [12]. Indeed, reducing
surface roughness is generally interested in the fabrication of thin films
[21].
Magnetron sputtering is a well-established process to produce
tantalum films based on physical vapor deposition (PVD). The surface
roughness of deposited films by magnetron sputtering is, therefore,
affected by the process parameters such as glancing angle of deposition
[22], pressure and power [23], temperature [24,25] and so on. Due to
the limitations of experimental conditions, it is difficult to understand
and control simultaneously all affecting process parameters. However,
molecular dynamics (MD) simulations is an interesting method which
helps to overcome abovementioned limitations. MD simulations is a
powerful tool for examining the atomic scale structure of deposited
atomic layers [26] which has been used for first time in tantalum
sputtering process with TaN seed layer.
In the present work, MD simulations of Ta deposited thin films
were carried out onto both AISI 316L (SS) substrate and TaN seed
layer under different deposition process conditions. Actual sputtered
Ta thin films were also applied onto similar surfaces under the same
conditions, by magnetron DC sputtering technique, to validate MD
simulations results. The effects of power, temperature and TaN seed
layer were studied on the roughness of the resulted sputtered thin
films. In order to identify the affecting parameters on the roughness
variations, MD simulations were employed to calculate surface atom
diffusion rate and interfacial stress under various conditions.
2. Simulation method
Molecular dynamics simulation was carried out to investigate the

⁎
Corresponding author.

http://dx.doi.org/10.1016/j.triboint.2016.10.010
Received 29 August 2016; Received in revised form 7 October 2016; Accepted 8 October 2016
Available online 11 October 2016
0301-679X/ © 2016 Elsevier Ltd. All rights reserved.
M. Nikravesh et al. Tribology International 105 (2017) 185–192

effect of tantalum nitride seed layer on growth mechanism of tantalum
thin film on the AISI 316L stainless steel (SS) substrate under different
sputtering powers and substrate temperatures. Fig. 1 shows a three-
dimensional model of Ta atoms depositing onto a substrate with the
dimensions of 140*20*20 Å. The motions of all mobile adatoms and
substrate atoms are governed by the Newton's second law. They are
determined by the direct integration of the classical Hamiltonian
equations of motion using Velocity-Verlet method. The deposition
process is simulated using constant micro-canonical ensemble (NVE)
with constant number of particles (N), the system's volume (V) and the
total energy in the system (E). Each depositing tantalum atom enters
the simulating box from a random points, x and y coordinates, and it
will rest at a point on surface with minimum energy.
In MD simulation, the Morse potential is applied for expressing the
interaction between both substrate atoms and adatoms. The Morse
potential is written as [27]:
U (rij ) = D[e−2α(rij − r0)−2e−α(rij − r0)]
Where U is a pair potential energy function, rij is the distance between
atoms i and j, r0 is the nearest atomic distance at equilibrium, D is the
cohesion energy and α is a material fitted parameter that depends on
the binding tension energy of the material and the bulk modulus. For
the different atomic species interaction, more parameters are needed in
the Morse function. These parameters can be calculated using the
Lorentz–Berteloth mixing rules using the following equations [28]:
DA − B = (DADB )1/2
1 dimensions of 30 mm in diameter and 8 mm in thickness were used as
αA − B = (αA + αB )
2 (3)
2
r0A − B = (σAσB )1/2 +ln ( ) discs were subsequently cleaned in acetone and methanol ultrasonic
αA − B
2 Ta was deposited by magnetron sputtering with Ta target 99.95%.
σA, B = r0A, B−ln ( ) Argon with the purity of 99.99% was used as plasma gas and nitrogen
αA − B
The Morse parameters used in this research are listed in Table 1
[28,29]:
Considering both computational efficiency and accuracy of results,
the computational time step was set 1 fs. 3600 Ta atoms were
deposited during simulation runs. The substrate temperatures were
set from 25 to 300 °C and the incident energies were set from about
0.08–2 eV.
The simulation processes were performed using the large-scale
atomic/molecular massively parallel simulator (LAMMPS) [30] and the
post analyses were visualized by OVITO [17,31].
MD simulation method can be systematically performed to analyze
the growth process, morphology, surface diffusion and interfacial stress
of the deposited thin films in details in order to study the simultaneous
effects of processing parameters.
After the simulation process completed, the mean surface rough-
ness of the samples, RMS , were calculated using Eq. (6) [32,33].
N
∑i =1 (Zi − Z )2
RMS =
N (6)
where the index i runs over all atoms along the X (or Y) direction. N is
the total number of atoms, while Z is the mean surface position in the
surface normal, z, direction.
The surface diffusion rate of adatoms and interfacial stress between
sputtered films and substrate were calculated. The average horizontal
displacement of Ta adatoms was the base of measuring the interface
diffusion rate.
The stresses were defined by a computation that computes the
symmetric per-atom stress tensor for each atom in a group. The tensor
for each atom has 6 components and is stored as a 6-element vector in
(1) the following order: xx, yy, zz, xy, xz, yz. A virial contribution produced
by a small set of atoms is assigned in equal portions to each atom in the
set [34].
It is required to mention that, before the simulation process of
sputtering, substrate (stainless steel and TaN) had been constructed,
using the information of elements, crystal structures and lattice
constants related to the desired structure.
3. Materials and method
(2)
In the present work, discs of AISI 316 L stainless steel (SS) with
substrates. The disc surfaces were polished with different grades of
polishing papers to obtain smooth mirror like surfaces. The polished
(4) bath to remove any surface contamination.
(5)
with the purity of 99.99% was used as reactive gas to create TaN
sputtered seed layer. Sputtering processes were applied under base
pressure of 5×10−6 Torr and the working pressure of 5×10−3 Torr.
Tantalum thin films were deposited with and without TaN interlayer
under different sputtering conditions of temperature and power as
presented in Table 2:
Intermediate sputtered films were applied on some samples, as
shown in Table 2, by nitrogen leaks into the sputtering chamber before
final Ta film deposition. After applying the interlayers, with interrup-
tion of nitrogen flow without breaking vacuum, Ta sputtering operation
stage was performed.
Morphological investigations and roughness measurements were
performed using atomic force microscope (AFM) VEECO and subse-
quently the prepared images were analyzed by Gwyddion software.

Fig. 1. Simulation model of the deposition process, (a) on stainless steel and (b) on TaN interlayer; (Gray: Fe in SS substrate; White: O in Cr2O3; Green: Cr in Cr2O3; Light blue: Ta
Adatoms; Red: N in TaN and Blue: Ta in TaN). (For interpretation of the references to color in this figure legend, the reader is referred to the web version of this article.)

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M. Nikravesh et al. Tribology International 105 (2017) 185–192

Table 1
The value of Morse parameters of each pair used in simulation.

D (eV) α (Å−1) r0 (Å) σ (Å) D (eV) α (Å−1) r0 (Å)

Ta-Ta 0.75 1.1319 3.346 2.879351 Fe-N 0.290379 3.73175 1.794835

Fe-Fe 0.4216 1.3765 2.849 2.382351 Ta-N 0.387298 3.60945 2.050389
N-N 0.2 6.087 1.8316 2.45533 Ta-Fe 0.562317 1.2542 3.085738
Cr-Cr 0.4414 1.5721 2.5594 2.1678 Cr-O 1.510 2.1195 1.5999
O-O 5.1655 2.667 1.21 1.2681 Ta-O 0.3873 3.6094 2.0846
Ta-Cr 0.5754 1.352 2.9223
Fe-O 1.475729 2.02175 1.751512
Fe-Cr 0.431386 1.4743 2.6998

The RMS roughness values of deposited films were calculated based

on the surface profiles extracted from simulated depositions. The final
Table 2
results are shown in Fig. 3, where the normalized roughness values at
Deposition temperature and power of Ta coatings deposited on SS316L substrate with
and without interlayer. different temperatures are plotted as a function of the incident energy
with and without interlayer. Normalized values have been used in the
Code TaN Interlayer Temperature (°C) Power (W) figure to get comparable with similar results obtained from experi-
ments with different scales. Normalized values were obtained by
Ta2520 No 25 20
Ta2530 No 25 30 dividing each value by the maximum value.
Ta2540 No 25 40 As shown in Fig. 3, in this range of incident energy, the roughness
Ta10040 No 100 40 values of deposited Ta thin films on TaN interlayer are less than those
Ta20040 No 200 40 deposited, in the room temperature to 300 °C range, on SS substrate.
TaI2520 Yes 25 20
TaI2530 Yes 25 30
By increasing incident adatom energy from 0.08 to 1.94 eV the average
TaI2540 Yes 25 40 roughness value decreased steadily from 0.93 to 0.90 for SS substrate
TaI10040 Yes 100 40 and from 0.71 to 0.68 for TaN interlayer.
TaI20040 Yes 200 40 Fig. 4 shows the surface roughness obtained by MD simulation
technique under different substrate surface, temperature and incident
energy conditions. An obvious difference is observed in normalized
Roughness (RMS) and Grain size values were obtained from the
roughness values at all temperatures and incident energies between
average of three measurements at different areas of 3×3 µm2 on each
deposited films onto the SS and TaN substrates. In addition, with
sample.
increasing temperature from 25 to 300 °C, the roughness value
increases from 0.87 to 0.98 for stainless steel and from 0.66 to 0.75
4. Results
for TaN interlayer.
AFM images of sputtered Ta thin films, obtained from both
The cross sections of the Ta thin films produced in MD simulations
substrates of SS and TaN, are presented in Fig. 5. As shown in the
are shown in Fig. 2 for different deposition incident energies, onto the
figure, sputtered films on the TaN interlayer seem finer with smoother
both SS substrate and TaN interlayer.

(a) (b)

0.08

(eV)

0.31

(eV)

0.70

(eV)

1.24

(eV)

1.94

(eV)

Fig. 2. The cross section of the Ta thin films deposited at room temperature and different incident energies (eV) onto (a) SS surface and (b) TaN interlayer.

187
M. Nikravesh et al.
Fig. 3. Normalized roughness values calculated by MD simulation of sputtered films as a
function of incident energy with and without interlayer.
Fig. 4. Normalized roughness values calculated by MD simulation as a function of
temperature at different incident energies (IE) in the both with and without interlayer
conditions.
topography in comparison with those sputtered onto the stainless steel
surface. It is apparent from the AFM images, with increasing sputtering
temperature and decreasing power, surface deposited features become
coarser.
Fig. 6 presents the effects of interlayer, temperature and sputtering
power on the roughness and grain size of deposited films. The effect of
interlayer on both roughness and grain size is evident. Both roughness
and grain size of sputtered films have been decreased by TaN
interlayer. It is noted that the effect of TaN on roughness is more
evident. The decreasing results from using TaN interlayer in RMS
values range from 42% to 78% depending on power and temperature.
The variations of roughness values of sputtered Ta films on both
stainless steel and TaN substrates obtained from experimental results
are illustrated in Fig. 7. Although the roughness values show decreas-
ing trends with increasing power, the roughness of film deposited on
the stainless steel is more severely affected by power.
The effect of sputtering temperature on the roughness of sputtered
films is depicted in Fig. 8. The roughness values of sputtered films on
both stainless steel and TaN substrates increase with increasing
temperature, but temperature effect is more obvious in the case of
stainless steel substrate.
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5. Discussion
Good consistencies between results obtained from MD simulations
and those obtained from experiments are observed. These consisten-
cies ensure that validity of MD simulations results which, in turn, make
it possible to investigate many aspects and parameters of the sputtering
process more precisely and also overcome to experimental limitations.
As illustrated in Figs. 2–8, TaN interlayer affects profoundly
sputtered Ta thin films. In all cases roughness values have been
evidently decreased by TaN interlayers. Figs. 7 and 8 clearly show that
not only RMS values have reduced, in the cases of using interlayer, but
also the influences of sputtering power and temperature on the
variations of RMS values have decreased substantially. The promising
effect of TaN interlayer in reducing sputtered Ta thin film roughness is
favorable for obtaining smoother surfaces with better wearing and
oxidation resistance [35].
Sputtering process for deposition of a thin film may be considered
that consists of two phenomena of nucleation and growth [36]. The
resulted structure of deposited thin film is thus depends on influences
of these phenomena. Nucleation dominated process may lead to finer
and smoother thin film, while growth dominated will result in coarser
and rougher structure of deposited film. Therefore any process para-
meter that affects these phenomena may alter the roughness of
deposited thin films.
In previous research works, two main kinds of deposition process
have been reported: three dimensional (3D) mode (Volmer-Weber)
which occurs when adatoms form stronger bonds and two dimensional
(2D) mode (Frank-van-der Merve) in which the binding forces between
adatoms and substrate atoms are stronger than the bonds between
adatoms [37]. Applying a TaN interlayer, introduces nitrogen atoms
onto surface structure and therefore, changes the binding energies of
Ta adatoms with surface atoms which, in turn, affects the mode of
deposition and consequent surface roughness [38].
According to the concept of roughness, it is possible to reduce the
surface roughness of a sputtered thin film by reducing critical grain
size, leading to high density of nuclei and decreasing grain distances.
Consequently, due to short distances between grains, adatoms are
adsorbed in favored sites more easily in both 2D and 3D modes which
results in a decrease in roughness [39,40].
It is well known that nucleation and growth are depend on adatom
energy, lattice mismatch and the interfacial energy between substrate
and sputtered films [36,41]. Based on aforementioned points, TaN
interlayer may affect the roughness of sputtered Ta films in different
ways:
a) As reported by Yahng [42], Navid [43] and Kamiko [44] when
nitrogen is introduce into the sputtering chamber, its atoms deposit
onto the surface of substrate which create preferred nucleation sites
for subsequent Ta atoms. It leads to increase nucleation rate and
smaller grain size and decrease in roughness.
b) TaN has the close lattice constant to that of Ta which leads to lower
interfacial stress between Ta films and TaN interlayer compared
with SS substrate. The variation of interfacial stress as a function of
incident energy and the evident effect on TaN interlayer calculated
by MD simulations are presented in Fig. 9. These results are well
consistent with previously reported of lower mismatch values
between Ta lattice and TaN (mismatch < 2%) compared with the
difference between Ta and SS lattice (mismatch > 6%) [45–47].
It is reasonable to conclude that lower interfacial energy enhances
two-dimensional or layer growth. With enough mobility of adatoms,
they move on the substrate surface until they are subjected to the
attractive potential of other already adsorbed atoms. It leads to planar
(2D) growth mode, which results in a monolayer covering the whole
surface of substrate and the faceted surface with lower roughness.
Higher mobility of adatoms is obtained by higher sputtering power
M. Nikravesh et al. Tribology International 105 (2017) 185–192

Fig. 5. Surface topography of deposited film obtained by AFM.

(higher incident energy). As indicated in Fig. 7, increasing of incident cement distance of adatoms may affect the resulted sputtered film
energy results in decrease in roughness which is well consistent with structure and its roughness. Fig. 10 illustrates the calculated horizontal
the results presented in Fig. 9. displacement distances of Ta adatoms on SS and TaN substrates by MD
Interface diffusion phenomenon which determines average displa- simulations. The horizontal displacement distance is a measure of

189
M. Nikravesh et al. Tribology International 105 (2017) 185–192

Fig. 6. (a) RMS roughness values and (b) Grain size of deposited Ta films with different process parameters on stainless steel substrate (black bar) and TaN interlayer (red bar),
extracted from AFM images. (For interpretation of the references to color in this figure legend, the reader is referred to the web version of this article.)

Fig. 7. Normalized roughness values versus power in the both with and without Fig. 9. Normalized interfacial stress values calculated by MD simulation of sputtered
interlayer conditions. films as function of incident energy with and without interlayer.

Fig. 8. Normalized roughness values versus temperature in the both with and without Fig. 10. Ta adatom horizontal displacement on surface during deposition process in MD
interlayer conditions. simulation as a function of incident energy with and without interlayer.

interface diffusion which depends on temperature, incident energy and to decrease in surface roughness. It is important to note that, the effect
substrate surface condition. As seen in Fig. 10, horizontal displacement of TaN interlayer on increasing of adatom average displacement is
(interface diffusion) increases with increase of incident energy leading evident. It leads to higher surface diffusion and faceted (2D) growth

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M. Nikravesh et al.
Fig. 11. 3D plot of roughness as a function of temperature and incident energy for both
with and without interlayer conditions.
and smoother surface.
Higher incident energy enhances adatom's mobility, leading to less
roughness. But at lower incident energy, adatoms are attracted by
surface islands more easily. This promotes the growth of islands
leading to coarser grains and rougher surface [48]. The results of
experiments of the sputtering power on roughness, presented in Fig. 7,
accord with MD simulation results and are similar to the previous
reported results under similar conditions [49,50]. Higher sputtering
power increases deposition rate which may lead to increase nucleation
rate and smaller grain size and smoother surface [23,51]. At the same
time, the increase in sputtering power leads to adatom coalescence in
plasma before they meet the surface [29]. The mobility of these kinds of
aggregated particles is lower than that of single atoms, which may
results in a higher nucleation rate.
Experimental results in accord with MD simulation results, Figs. 4
and 8, show that sputtering at higher temperatures leads to rougher
surfaces. Higher temperature may give rise to higher adatom mobility
and growth rate. Therefore, Ta nuclei have a tendency to grow more
easily in expense of further nucleation which leads to coarser grains
and consequently higher roughness values [24,52,53]. It has been
reported that even annealing of sputtered Cr and Ta thin films resulted
in an increase in roughness due to grain growth [25,54].
Simultaneous effects of sputtering power and temperature on the
roughness of sputtered films roughness are shown in 3D plot in Fig. 11.
As seen, the minimum roughness is obtainable at lower temperatures
and higher incident energies. As mentioned in previous sections and
illustrated in the figure, the effect of TaN interlayer is remarkable for
reducing roughness of sputtered Ta thin films on stainless steel.
6. Conclusions
To summarize, the impact of the TaN interlayer, power and
temperature on the film surface nano-tribology properties during the
deposition process of Ta thin films on AISI 316L stainless steel were
studied in this paper, using the molecular dynamics simulation method
which validated by experimental setup. Several conclusions can be
drawn as follows:
1. Experimental results, obtained by AFM technique from sputtered Ta
films on stainless steel, validated similar results obtained by MD
simulation results under the same conditions.
2. Applying TaN interlayer on stainless steel substrate has a profound
effect on reducing the roughness and grain size of sputtered Ta thin
films up to 78% and 34% respectively.
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Tribology International 105 (2017) 185–192
3. Higher sputtering power (incident energy) and lower temperature
help to produce smoother surface in sputtered Ta thin films.
4. Numerical simulations demonstrate that the application of TaN as
seed layer for Ta thin film was reduced the interfacial energy.
Furthermore, the surface displacement of Ta adatoms on TaN
interlayer is more than that on stainless steel substrate which
affected the nucleation and growth phenomena.
Acknowledgment
The authors express their thanks to S. Firouzabadi for helpful
discussions in molecular dynamic simulation. This research did not
receive any specific grant from funding agencies in the public,
commercial, or not-for-profit sectors.
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