3.1. Results of molecular dynamics simulation for PLA
The mechanical and physical properties of PLA are shown in Fig. 11 and Table 5 by following the steps that mentioned in Sect. 2.2 are derived the mechanical, and physical properties. To draw the density diagram, first, the ensemble of NVT to maximize the energy of system is done. Next the ensemble of NPT is done to plot the density, as shown in Fig. 11, the density converges to 1.23 g/cm3. Table 5 shown the comparison of mechanical, and physical properties of PLA with MDs modeling and experimental analysis.
Table 5
Comparison of mechanical and physical properties of PLA using by MDs modeling with experimental analysis
Mechanical and physical properties | Simulation by MDs method | Experimental | Percentage error between simulation and experimental test |
Density (g/cm3) | 1.23 | 1.24 [74] | 0.80 |
Young’s modulus (GPa) | 3.5 | 3.5 [75] | 0 |
Shear modulus (GPa) | 2.2 | 2.4 [76] | 8.33 |
Poisson’s ratio | 0.29 | 0.3 [77] | 3.33 |
3.2 Diagram of Radial Distribution Function
One of the important quantities to evaluate the equilibrium validation of the system in molecular dynamics is the radial distribution function (RDF). The RDF expresses the mass distribution of the system over atomic distances that is expressed by relation (1).

To validate the simulation results, the elastic stiffness matrix and elastic constants of the PLA were determined using a constant strain method. The elastic stiffness matrix components were defined for PLA, under a strain of 60.003 and at a pressure of 1 atm that this matrix is shown as follows:

As can be observed, because of the isotropy of the material, the diagonal elements are nearly similar and the matrix is approximately symmetric.
3.3. Mechanical testing evaluation
To investigate the effect of infilling density, print speed, and layer thickness on the mechanical properties of PLA samples made by FDM printer, first-four groups of samples SP1, SP2, SP3 and, SP4 were compared, then SP2 and SP5 samples and SP3 and SP6 samples were compared with each other. Usually, due to the long printing time and high consumption of filament, the parts are not printed completely solid. Infilling density is a parameter that is displayed as a percentage and indicates how much of a solid model should be filled with material when printing. Therefore, this quantity directly depends on the weight and construction time of the sample. Fig. 13 shows the stress-strain diagram of SP1, SP2, SP3, and SP4 with different density percentages.
Fig. 14 shows that the mechanical properties of printed specimens such as stiffness, ultimate strength and fracture strain are strongly dependent on the infilling density and they are directly proportional to the modulus of elasticity and strength. Fig. 14 also shows the broken specimens SP1 to SP4 after the tensile test. As can be seen, most of the specimens are broken in the failure range.
Also, by comparing the printing time of SP1 to SP4 parts in Table 3, it is proved that the filling density is directly related to the printing time. Table 6 shows the detail and average mechanical properties of SP1 – SP6 specimens.
Table 6 Detail and average mechanical properties of SP1 – SP6 specimens
Name of specimens
|
Percentage of infilling density (%)
|
E (GPa)
(For three printed samples)
|
Elongation-to-break (%)
(For three printed samples)
|
Strength
(MPa)
(For three printed samples)
|
Weight (g)
(For three printed samples)
|
SP1
|
20
|
1.156
|
1.487
|
13.380
|
5.028
|
1.198
|
1.868
|
13.960
|
5.049
|
1.201
|
2.104
|
14.350
|
5.080
|
SP2
|
40
|
1.480
|
3.158
|
20.422
|
6.876
|
1.362
|
3.449
|
19.810
|
6.951
|
1.510
|
3.960
|
19.701
|
7.032
|
SP3
|
60
|
1.695
|
3.565
|
23.480
|
8.329
|
1.732
|
4.701
|
24.554
|
8.399
|
1.780
|
5.010
|
25.062
|
8.451
|
SP4
|
80
|
2.860
|
3.248
|
46.150
|
10.05
|
3.467
|
2.551
|
43.460
|
10.15
|
3.689
|
2.448
|
41.984
|
10.05
|
SP5
|
80
|
1.540
|
3.740
|
22.29
|
7.09
|
1.527
|
3.465
|
21.95
|
6.90
|
1.567
|
3.650
|
22.20
|
6.95
|
SP6
|
80
|
2.125
|
2.450
|
23.701
|
8.61
|
2.007
|
2.458
|
23.665
|
8.89
|
2.098
|
1.440
|
24.325
|
8.95
|
Average mechanical properties of SP1 and SP6 specimens for easier access
|
Name of specimens
|
Percentage of infilling density (%)
|
E (GPa)
|
Elongation-to-break (%)
|
Strength
(MPa)
|
Weight (g)
|
SP1
|
20
|
1.197±0.04
|
1.892±0.41
|
13.877±0.51
|
5.16±0.036
|
SP2
|
40
|
1.434±0.08
|
3.546±0.41
|
20.085±0.48
|
6.76±0.288
|
SP3
|
60
|
1.741±0.05
|
4.184±0.83
|
24.277±0.80
|
8.39±0.061
|
SP4
|
80
|
3.274±0.42
|
2.848±0.40
|
44.067±2.09
|
10.09±0.06
|
SP5
|
80
|
1.547±0.02
|
3.604±0.14
|
22.04±0.25
|
6.98±0.12
|
SP6
|
80
|
2.066±0.06
|
1.948±0.51
|
23.995±0.33
|
8.78±0.18
|
Fig. 14 also shows the broken specimens SP1 to SP4 after the tensile test. As can be seen, most of the specimens are broken in the failure range. By comparing the values in Table 6 and the stress-strain diagrams in Fig. 13, it can be seen that as the internal network infilling density increases, its stiffness and strength increase dramatically. But from 60% density upwards the strain of failure is reduced. This means that as the filling density increases too much, the specimen becomes brittle and deforms less under a quasi-static load. If the failure strain of the SP4 part is ignored, this part can be considered as the best sample. As previously mentioned, the printing process in FDMs is based on melting the filament in the extruder and cooling the material at ambient temperature, and this is done layer by layer. These rapid heating and cooling, despite creating residual stress and internal defects in the part, cause it to become extremely brittle and increase its modulus of elasticity and strength and brittleness. Excluding SP4 specimens due to low fracture strain, by considering the modulus of elasticity the ultimate strength and fracture strain of SP3 with 60% density have higher mechanical properties among parts with filling density of 40, 20 and 60%. Also, between these three parts, SP2 sample (40% part) has a higher strength and weight than the other two parts with a small difference. Therefore, it can be concluded that in cases where the strength of the part is less important than its form and appearance, a density of 40% is more appropriate in terms of cost, material and time savings.
3.4. Investigating the effect of print speed
The print speed is the same as the nozzle speed during printing. High printing speeds cause discontinuity of production in printing. The reason for this is the lack of time to melt and extrude the filament, which is very much related to the type of printer used and the mechanical specifications of the device, and precisely for this reason, any high speed cannot be printed with any printer. As mentioned in previous studies, low speeds were not considered at all. Therefore, in this study, two low print speeds were selected and the samples were printed with the same fabrication parameters. Fig. 15 shows the stress-strain diagram of the tensile test for two selected samples from the SP2 and SP5 groups.
Table 7 compares the numerical values of the mechanical properties of SP2 and SP5. As can be seen from the SP5 group diagram in Fig. 15, the reduction in print speed at low speeds has also led to an increase in mechanical properties such as stiffness, elongation-to-break, and ultimate strength. According to the printing time of each group of parts in Table 3, it can be seen that due to doubling the manufacturing time, the increase in properties has not been significant, but in cases where increasing the mechanical properties is important for the user, the specimen can be printed as quickly as possible to achieved the best properties. Fig. 16 also shows the broken specimens of SP2 and SP5 after the tensile test.
Table 7 Average mechanical properties of SP2 and SP5 specimens
Samples name
|
Print speed(mm/s)
|
E (GPa)
|
Elongation-to-break (%)
|
Strength
(MPa)
|
Weight (g)
|
SP2
|
40
|
1.434±0.08
|
3.546±0.41
|
20.085±0.48
|
6.70±0.28
|
SP5
|
20
|
1.547±0.02
|
3.604±0.14
|
22.04±0.25
|
6.98±0.12
|
3.5. Investigating the effect of layer thickness
Since 3D printing technologies make the specimens layer by layer, the thickness of each of these layers in the print determines the quality of the specimens. In this study, two groups of SP3 and SP6 pieces with a difference in layer thickness of 0.1 mm were tested to investigate the effect of layer thickness on the mechanical properties of printed parts. Fig. 17 shows the obtained stress-strain diagram from the tensile test of one of the components of SP3 and SP5 groups. Numerical values of the mechanical properties are also summarized in Table 8.
Table 8 Mechanical properties of SP3 and SP6 specimens
Samples name
|
Thickness of layers (mm)
|
E (GPa)
|
Elongation-to-break (%)
|
Strength
(MPa)
|
Weight (g)
|
SP3
|
0.2
|
1.741±0.05
|
4.184±0.83
|
24.277±0.80
|
8.39±0.06
|
SP6
|
0.1
|
2.066±0.06
|
1.948±0.51
|
23.995±0.33
|
8.78±0.18
|
The results show that reducing thickness of the layers leads to a slight increase in weight and stiffness of the part while greatly reducing the fracture strain. Therefore, the thickness of the layer has the greatest effect on the fracture strain of the piece and is inversely proportional to it. On the other hand, many researchers have shown that the thickness of the layers also has a significant effect on the dimensional accuracy and surface quality of the printed part, and as shown in Table 9, the dimensional accuracy of the SP6 sample group is closer to the standard dimensions of ASTM. Fig. 18 also shows images of broken specimens SP3 and SP6 after tensile testing.
Table 9 Dimensional accuracy of SP3 and SP6 specimens
Sample name
|
The middle width of the sample (mm)
|
Sample thickness (mm)
|
Standard of ASTM
|
13
|
3.2
|
SP3
|
13.68±0.35
|
3.39±0.46
|
SP6
|
13.47±0.23
|
3.27±0.03
|
Comparing the fabrication time of SP3 and SP6 parts according to Table 3, it can be seen that although the layer thickness decreases, the dimensional accuracy and surface quality increase, the printing time becomes longer because the thickness of each layer becomes thinner and the printer has to print more layers to make the whole part, which takes more time to complete the manufacturing process.