Molecular dynamics simulation of hybrid structure and mechanical properties of DLC/Ni-DLC thin films

doi:10.21203/rs.3.rs-3869445/v1

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Molecular dynamics simulation of hybrid structure and mechanical properties of DLC/Ni-DLC thin films

https://doi.org/10.21203/rs.3.rs-3869445/v1

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published 14 Aug, 2024

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To improve the mechanical properties of the rolling body surface of wind power bearings, extend its service life. In this study, a large-scale molecular/atomic parallel processor LAMMPS was introduced, and then the process of magnetron sputtering technology in the preparation of DLC/Ni-DLC thin films on the 42CrMo substrate material was simulated. The effects of deposition parameters such as sputtering temperature, sputtering voltage, deposition air pressure, and Ni doping on the residual stress, film base bonding, and organizational structure of the thin films were investigated. The simulation results were also verified experimentally by magnetron sputtering. The simulation results show that Ni doping and reasonable control of the deposition parameters can help reduce the residual stress and improve the bonding strength of the film by changing the film organization.

Physical sciences/Engineering/Mechanical engineering

Physical sciences/Nanoscience and technology/Techniques and instrumentation/Design synthesis and processing

DLC/Ni-DLC thin films

Magnetron sputtering

Molecular dynamics simulation

Residual stress

In recent years, the installed capacity of wind turbines has increased rapidly worldwide, and wind power bearings, as key transmission components in the wind turbine tower, play an important role in the smooth operation of the wind turbine[1]. Wind power bearing rolling body and bearing inner and outer ring long-term friction contact, the requirements of its not only in high speed, high load conditions with good wear resistance and high hardness, but also in high temperature, low speed, and heavy load, such as oil lack of oil, emergency braking situation with a certain degree of self-lubricating properties, while working in harsh environments wind power bearings often need to withstand high humidity, high-temperature difference, high corrosion and other roles, which will cause the rolling body bearing contact surface Produce a certain amount of corrosion and damage so that the distribution of lubricant medium is not uniform, the lubrication effect is reduced, resulting in increased friction and wear of wind power bearings rolling bodywork, fatigue resistance is reduced, service life is rarely able to reach 20 years [2–3].

To obtain wind turbine-bearing rolling bodies with good mechanical properties, films with excellent mechanical properties such as stress, hardness, wear resistance, and so on can be prepared by magnetron sputtering technology on the surface of different substrates in a uniform and dense manner. The results of the studies by OHTAKE N[4] and WANG P[5] show that DLC films with sp3 diamond structure exhibit excellent wear resistance and ultra-high hardness, and this is the DLC films have been used to strengthen the surface coating of rolling bodies of various types of high-end bearings. In addition, DLC films are transformed into soft films with sp2 graphite structure under high temperatures with good lubrication performance[6], but DLC films also have autogenous limitations. When the film is loaded, excessive residual stresses tend to cause cracks and gaps, and in severe cases, the film will fall off directly, which largely reduces the strength of the film-base bond between the film and the substrate.

Erdemir A [7] et al. analyzed the reasons for the excessive residual stress in DLC films and concluded that argon ion bombardment of the target resulted in structural changes of the carbon atoms, which formed different heterostructures sp2, sp3, and sp2/sp3, and the existence of these heterostructures made a large difference in the residual stresses, especially the chemical bonding strength of the sp3 structure was higher than that of the sp2 structure, and with the increase in the number of carbon atoms in the sp3 structure carbon atoms increases, the higher the residual stress of DLC films. GUO.P[8] et al. To reduce the excessive residual tensile stress in DLC films, Cu-DLC films with different Cu doping were deposited on Si substrate by DC magnetron sputtering technique and it was found that the value of the residual stress in the Cu-DLC films was less than 0.6 GPa, which is much lower than the 2.0 GPa in the case of non-Cu doped films. PAUL.R[9] et al. to reduce the residual stress of DLC films, doped 2%-7% of nano gold in the deposition of DLC on Si substrate, which reduced the residual stress of the films from 2.3Gpa to 0.48Gpa and concluded that this reduction was caused by the change in the content of sp2/sp3 hybrid structure in the film organization.

From the above, it can be seen that the sp2 and sp3 heterostructures have an important influence on the generation of residual stresses in DLC films, while the ratio of the heterostructures of the films is also related to the deposition parameters, in addition to being influenced by the doping elements. Ma Huizhong believes that in the deposition of thin films, the low-temperature substrate is conducive to the deposition of DLC films in the metal surface layer [10], this is because the temperature has a greater impact on the ionization motion of argon atoms, and different argon ion density largely affects the content of the sp2/sp3 in DLC films; control of the role of the magnetic field and voltage can make the deposited carbon atoms to obtain the appropriate energy, which regulates the sp2/sp3 structure ratio and reduces the film residual stresses, enhances the bonding force between the film and the substrate [11]. In addition to the effects of sputtering temperature and electromagnetic field, the deposition air pressure also has a certain effect on the properties of DLC films[12], and the energies of both sputtered ions and deposited particles increase with the increase of deposition air pressure[13–14]. The accumulation of the deposited particles obtaining high energy onto the surface of the substrate will increase the temperature of the growing film, causing thermal migration of the mixed layer atoms and destroying the already formed diamond structure (sp3), while the diamond-structured DLC films have high hardness and high wear resistance, and this good wear resistance is attributed to the hybridized bonding of the carbon atoms in the sp3 structure and the C-H covalent bonding will be broken and failed during friction, and the H atoms can quickly combine with the carbon atoms with dangling bonds to form the sp3 structure again and maintain the original diamond structure[15]. Therefore, reasonable control of process parameters such as sputtering temperature, deposition air pressure, and voltage and magnetic field has a direct influence on the mechanical properties of DLC films.

In this paper, we introduce the molecular dynamics (Molecular Dynamics-MD) simulation technique of LAMMPS to simulate the preparation of diamond-like thin films on 42CrMo substrate by magnetron sputtering and try to reduce the residual stress of DLC thin films by doping an appropriate amount of metal Ni as the coating material, and output the stress value of each thin film atom and the distribution of the residual stress along the direction of the film thickness, and investigate the effects and laws of different process parameters on the residual stress of DLC/Ni-DLC thin films and the film-base binding force on the atomistic scale. From the atomic scale, we investigate the influence and law of different process parameters on the residual stress and membrane base bonding strength of DLC/Ni-DLC films, and statistically analyze the ratio of sp2/sp3 hybridization and the thickness of the film layer of DLC/Ni-DLC films, so that we can obtain the diamond-like films with small residual stress, good self-lubricating performance, high membrane base bonding strength, and suitable ratio of sp2/sp3 hybridization by adjusting the process parameters, and then improve the overall performance of diamond-like films to prolong the life of wind turbine bearings.

LAMMPS is a large-scale parallel processor for molecular/atomic dynamics, which can support the setting of potential functions, initial conditions, boundary conditions, and other parameters of interaction between different atoms, with high simulation accuracy, fast operation speed, and visualization and analysis of simulation results using OVITO software, It is uniquely suited for the study of microphysical phenomena in nanoscale DLC/Ni-DLC films prepared by magnetron sputtering. The simulation process is shown in Fig. 1.

To scientifically carry out the MD experiments for the preparation of DLC/Ni-DLC thin films by magnetron sputtering, a three-factor, four-level L16 (34) orthogonal test was designed by full factorial analysis for the main process parameters of the magnetron sputtering technique: sputtering temperature T (K), sputtering voltage U (V), and deposition air pressure P (Pa), and the process parameters and levels were set as shown in Table 1.

Table 1

Process Parameters and Level Settings
water flat	Sputtering temperature(K)	Sputtering voltage(V)	Deposition air pressure (Pa)
1	348.15	300	0.2
2	423.15	400	0.7
3	498.15	500	1.2
4	573.15	600	1.7

This MD simulation uses a hybrid potential hybrid consisting of SiC.tersoff, lj/cut, FeNiMoCr.eam.alloy, and other potential functions as the interaction potentials between the 42CrMo substrate and the pure carbon target as well as the argon ions to solve the trajectories of each atom.

During the MD process, the conjugate method gradient method is used to minimize the energy of the model so that each atom has a certain initial velocity, the unit is set to metal, the time step is set to 0.001, and the initial temperature is set to 273.15 K. The 42CrMo substrate is generated by the create-atoms command, and there are a total of 6,454 alloy atoms in the substrate with the dimensions of 5 nm × 5 nm × 3 nm, and the carbon target has a total of 3,000 atoms, and the system size is 5 nm × 5 nm × 4.4 nm. A total of 6454 atoms of alloy with the size of 5nm×3nm and 3000 atoms of carbon target with the size of 5nm×5nm×4.4nm were generated by the create-atoms command, the substrate had a total of 6454 alloy atoms with the size of 5nm×5nm×3nm. The system was equilibrated by 2ps in NPT system, and then the system was equilibrated by 6ps in NVT system, and the argon ions with 1 ev were bombarded by 5000 carbon atoms of the pure carbon target and Ni target composed of 500 Ni atoms to simulate the sputtering and deposition process of magnetron sputtering in a vacuum chamber, and the sputtered atoms are deposited onto the substrate to grow into a DLC/Ni-DLC film, and the thermodynamic information of the film is output through the thermo-style command, and the thermodynamic information of the film is output through the compute-stress/atom and fix-box/relax aniso commands, respectively, the residual stress calculation and binding energy output for the atoms of DLC/Ni-DLC films including the substrate hybrid layer, statistics of film thickness, film residual stress along the film thickness direction and film substrate binding force under different parameters, post-processing of the output files by using OVITO, and combining with Python to analyze and statistic the organization of sp2 of DLC/Ni-DLC films, sp3 hybridization structure ratio.

4.1 Simulation results

The results of the MD experiments of DLC/Ni-DLC with different process parameters are shown in Tables 2 and 3.

Table 2

MD simulation results of orthogonal experimental DLC films
Number	Sputtering temperature/K	Sputtering voltage/V	Deposition air pressure /Pa		Sp3			Residual stress/Gpa	Film base bonding/N
1	348.15	300	0.2	0.3865	0.0387	0.4235	17.96	0.108	33.72
2	348.15	400	0.7	0.3284	0.06661	0.4438	21.17	1.363	33.03
3	348.15	500	1.2	0.2674	0.09553	0.47499	22.66	1.788	34.41
4	348.15	600	1.7	0.2736	0.09240	0.45462	20.33	1.749	34.22
5	423.15	300	0.7	0.3228	0.05201	0.46066	18.44	1.274	31.63
6	423.15	400	0.2	0.2561	0.10488	0.46802	21.30	5.003	34.35
7	423.15	500	1.7	0.3288	0.06087	0.45378	20.54	-0.504	32.17
8	423.15	600	1.2	0.2861	0.08849	0.47773	19.32	1.658	32.91
9	498.15	300	1.2	0.3627	0.04616	0.45631	18.18	0.612	33.23
10	498.15	400	1.7	0.2829	0.09403	0.46329	19.82	1.628	33.93
11	498.15	500	0.2	0.2387	0.11108	0.48876	18.84	2.079	33.97
12	498.15	600	0.7	0.2633	0.10500	0.48405	21.28	2.667	32.36
13	573.15	300	1.7	0.2811	0.09330	0.46412	20.64	1.645	32.98
14	573.15	400	1.2	0.3935	0.03508	0.41681	19.01	0.195	34.30
15	573.15	500	0.7	0.2993	0.09104	0.44658	18.82	2.576	33.45
16	573.15	600	0.2	0.2918	0.08433	0.44896	17.88	2.178	34.09

Table 3

MD simulation results of orthogonal experimental Ni-DLC films
Number	Sputtering temperature/K	Sputtering voltage/V	Deposition air pressure /Pa		Sp3	Sp2 + Sp3		Residual stress/Gpa	Film base bonding/N
1	348.15	300	0.2	0.2837	0.1465	0.5170	36.87	-0.969	38.54
2	348.15	400	0.7	0.2736	0.1995	0.3460	34.03	0.065	44.80
3	348.15	500	1.2	0.2263	0.2266	0.3791	34.69	-0.244	44.75
4	348.15	600	1.7	0.2331	0.2167	0.3849	34.47	-0.103	44.79
5	423.15	300	0.7	0.2491	0.1937	0.3927	37.09	-0.010	44.82
6	423.15	400	0.2	0.2362	0.2001	0.3936	36.33	-1.002	44.55
7	423.15	500	1.7	0.2297	0.2265	0.3765	37.89	-0.133	44.63
8	423.15	600	1.2	0.2327	0.2104	0.3861	35.70	-0.322	44.87
9	498.15	300	1.2	0.2365	0.2066	0.3896	35.43	-0.383	44.67
10	498.15	400	1.7	0.2328	0.2157	0.3830	36.41	-0.073	44.82
11	498.15	500	0.2	0.2495	0.1833	0.3858	37.48	-0.488	45.36
12	498.15	600	0.7	0.2667	0.1899	0.4201	35.32	0.095	44.24
13	573.15	300	1.7	0.2378	0.1965	0.3816	37.49	-0.784	45.19
14	573.15	400	1.2	0.2385	0.2056	0.3659	34.75	-2.110	43.96
15	573.15	500	0.7	0.2320	0.2103	0.3773	37.00	-0.558	44.88
16	573.15	600	0.2	0.2590	0.1968	0.3870	36.77	-0.428	45.15

After the magnetron sputtering MD simulation, the simulation results were visualized and post-processed by OVITO, and the final stable DLC/Ni-DLC-42CrMo structural model was obtained as shown in Fig. 2, and the thickness of the Ni-doped film was about 4 nm.

As shown in Fig. 3, during the growth of DLC/Ni-DLC films, the formation of a mixed film layer between DLC/Ni-DLC and 42CrMo substrate surface layer was randomly observed at 3ps, 81ps, 196ps, 282ps, and the thickness of such a mixed layer reaches about 2 nm before generating a DLC/Ni-DLC film layer without 42CrMo alloy, and the existence of such a mixed layer is the key to the good adhesion of the films to the substrate, the nature of its residual stress, the distribution of its mechanical properties such as bonding force, and the distribution of sp2/sp3 hybrid structure. The existence of the hybrid layer is the key to the good adhesion of the film on the substrate, and the size, nature, and distribution of its residual stress, the mechanical properties such as the size of the bonding force and the distribution of the sp2/sp3 hybridization structure have an important influence on the wear resistance and self-lubrication of the diamond-like film.

The residual stress distribution of each atom in the atomic-scale DLC/Ni-DLC films for a certain set of parameters in the MD simulation is shown in Fig. 4. It is observed that the outermost layer of carbon atoms is less stressed, while the subsurface layer is a mixture of carbon atoms and 42CrMo with a non-uniform stress profile of the carbon atoms. As can be determined from Fig. 5, the overall compressive stresses in the mixed layer at 0-1.5 nm are predominant for the non-Ni-doped DLC films. With the increase of thickness, the tensile stress is exhibited after 1.5 nm the stress value increases rapidly, and the residual compressive stress of the film increases and then decreases along the thickness. Statistical calculations of the residual stresses in the film layers yielded an average residual stress of 1.516 Gpa for the films. While the thickness of Ni-DLC film is about 3.678 nm, the internal tensile and compressive stresses of the film are lower and more uniformly distributed, and the average residual stress value is -0.969 Gpa.

The proportion of sp2, sp3, and sp2/sp3 heterostructures of the films was counted by the OVITO module in Python, and the results are shown in Fig. 6, the proportion of sp3, sp2/sp3 heterostructures in the DLC after Ni doping increased from (3.87%; 42.35) to (14.65%; 51.70%), and the proportion of sp2 heterostructures reduced from 38.65–28.37%, and the proportion of sp3 hybridized structures in the film organization is about 2.56 times higher after Ni doping than without Ni doping.

As shown in Fig. 7, fix-box/relax aniso calculations show that there are 4405 atoms of C and Fe, Cr, Mo, etc. in the DLC film, with an average binding energy of about 11.81ev, and the film-based binding force per unit cm length of the mixed layer is calculated as 33.72N through the relationship between the distance and the energy; in the Ni-DLC film, there are 6421 atoms of C and Fe, Cr, Mo, Ni, etc., with an average binding energy of about 9.26ev, and the film-based binding force per unit cm length of the mixed layer is 38.54N through the distance and energy relationship. In the Ni-DLC film, there are 6421 atoms of C and Fe, Cr, Mo, Ni, etc., and the average binding energy is about 9.26ev, and the film-based binding force of the mixed layer per unit cm length is 38.54 N calculated from the distance-energy relationship. The number of deposited atoms increases within the same deposition time after Ni doping and the inter-atomic binding energy decreases in the thin film organization, which may be an important factor in the reduction of the residual stress of the film.

4.2 Verification of molecular dynamics simulation results

To verify the reliability of simulated experimental data, this study used a PCVD8060 high vacuum multifunctional coating machine to deposit Ni-DLC films under the same experimental parameters and measured the residual stress of 16 sets of Ni-DLC films using TD-3500 X-ray polycrystalline diffractometer. The sedimentary system is shown in Fig. 8, The 42CrMo pad after coating is shown in Fig. 9, and the X-ray polycrystalline diffractometer is shown in Fig. 10.

The error between the sedimentary experiment and the MD experiment results is shown in Fig. 11. In the case of doping Ni element, the residual stress of Ni-DLC film exists in the form of residual compressive stress or lower tensile stress as a whole. The maximum error between experimental results and simulated stress values is 29.65%, the minimum is 1.28%, and the average error is about 8.8%. The small error proves the feasibility of using the molecular dynamics simulation method to analyze the residual stress of Ni-DLC film prepared by magnetron sputtering.

4.3 Effect of process parameters and Ni doping on the structure and mechanical properties of Thin Films

By analyzing the results of MD simulation, the effects of sputtering temperature, sputtering voltage, and deposition air pressure on the proportion of sp2, sp3, and sp2/sp3 heterostructures in the organization of DLC/Ni-DLC thin films as well as the residual stresses in their thin films were obtained, and the magnitude of the film-base bonding and the film thicknesses were compared between Ni-doped and non-Ni doped diamond-like thin films.

As shown in Fig. 12, keeping the temperature constant and under different deposition air pressures, the sp2 hybridized structure in the Ni-doped film gradually decreases with the increase of air pressure and voltage; while without Ni doping, the sp2 hybridized structure in the film shows an overall increasing trend with the increase of air pressure, and gradually less with the increase of voltage.

As shown in Fig. 13, keeping the deposition air pressure unchanged and under different sputtering temperatures, the sp2 hybridized structure in the Ni-doped film increases with the increase of temperature; when the film is not doped with Ni, the sp2 hybridized structure in the film increases slowly with the increase of temperature, and combined with Fig. 12, it can be seen that the overall decrease of sp2 hybridized structure in the film is observed after doping with Ni.

As shown in Fig. 14, keeping the sputtering temperature unchanged, under different deposition air pressures, the sp3 hybridized structure in the Ni-doped film increases less and then increases with the increase of air pressure, and increases and then decreases with the increase of voltage; when the film is not doped with Ni, the sp3 hybridized structure in the film increases slowly with the increase of air pressure, and gradually increases with the increase of voltage.

As shown in Fig. 15, keeping the deposition air pressure constant, at different sputtering temperatures, the sp3 hybridized structure in the Ni-doped film increases and then decreases with the temperature, while the sp3 hybridized structure in the film increases slowly with the increase of the temperature when the film is not doped with Ni. Combined with Fig. 14, it can be seen that the overall increase of sp3 hybridized structure in Ni-doped films. It has been shown that the sp3 hybridized structure will be transformed into an sp2 graphite structure when the temperature exceeds 500°C [16–17], therefore, the sp3 hybridized structure can effectively ensure the self-lubricating performance of the DLC film on the surface of the rolling body of wind turbine bearings.

As shown in Fig. 16, keeping the deposition air pressure unchanged, under different sputtering temperatures, the residual stress of the Ni-doped film decreases slowly with the increase of temperature, and decreases and then increases with the increase of voltage; when the film is not doped with Ni, the residual stress of the film increases and then decreases with the increase of temperature and voltage.

As shown in Fig. 17, keeping the sputtering temperature unchanged, the residual stresses of the Ni-doped thin films under different deposition air pressures do not change much with the increase of air pressure, while the residual stresses of the thin films without Ni-doping fluctuate greatly with the increase of air pressure. Combined with Fig. 16, it can be seen that after Ni doping, the residual stress of the films is dominated by compressive stress, and the average stress value is lower than that of the non-Ni doped diamond-like films, which may be due to the formation of antibonds between Ni and C as well as the relaxation of the distorted bond angles and bond lengths leading to the reduction of the residual stress.

As shown in Figs. 18–19, for the same deposition conditions and time, the thickness of the Ni-doped film increased by about 82% and the film base bonding force increased by about 32.78% compared to the non-Ni-doped film, with the thickness of the Ni-DLC film ranging from 3.4 nm-3.75 nm, and the film base bonding force ranging from 38.54 N-45.36 N. The thickness of the Ni-DLC film was about 1.5 mm, and the film base bonding force was about 1.5 mm, and the film base bonding force was about 1.5 mm.

In this paper, the magnetron sputtering preparation process of DLC/Ni-DLC thin films was completed using the molecular dynamics simulation method, and the variation rules of heterostructures, residual stresses, and film-base bonding of thin films under Ni element and different deposition parameters were obtained as follows:

In terms of film organization, Ni doping changed the ratio of the heterostructure of the films, and the ratio of the sp3 heterostructure was about 2.56 times higher than that of the non-Ni doping, and this diamond structure gave the films high hardness and good wear resistance. Meanwhile, the hybrid layer produced by the DLC/Ni-DLC film with 42CrMo substrate was observed from the atomic scale with a thickness of about 2 nm, which indicates the possibility of the existence of the film-based hybrid layer.

In terms of the mechanical properties of the film, the energy between carbon atoms decreases after Ni doping, causing the interatomic interaction force to decrease, resulting in a certain degree of reduction in the thin residual stress, and mainly compressive stress, in different deposition parameters, the film stress value from 0.504Gpa ~ 5.003Gpa down to -2.11Gpa ~ 0.065Gpa, the same deposition time film thickness increased by about 82%, which led to an increase in the overall bonding energy between the carbon primes and an increase in the film-base bonding force by about 32.78%.

Inspired by the MD study, the effect of deposition parameters on the residual stress of the mixed layer of DLC film and the bonding strength of the film base is only one aspect, and the doping of different elements has an important effect on the structural distribution and mechanical properties of the DLC film, and the subsequent study should use the MD method to prepare low-stress, high-performance, and long-life DLC films from the perspective of the doping of elements such as Ni, Si, etc., as well as the introduction of a transition layer, multi-layer film, multi-element, and other research perspectives, to further improve the operational stability and service life of wind power bearings.

Author Contribution

X.W. and X.Z. wrote the main manuscript text. X.H.and Y.T. prepared Figs. 1-19. All authors reviewed the manuscript.

Acknowledgments

This work is supported by the National Natural Science Foundation of China (U1804145) and the National Key Research and Development Program of China (2022YFC2805702). The authors sincerely appreciate all the support.

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No competing interests reported.

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Molecular dynamics simulation of hybrid structure and mechanical properties of DLC/Ni-DLC thin films

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Abstract

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1. Introduction

2. LAMMPS-MD simulation

3. Analog and Output Calculation Parameter Settings

4. Results and Analysis

4.1 Simulation results

4.2 Verification of molecular dynamics simulation results

5. Conclusions

Declarations

Author Contribution

Acknowledgments

References

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