The powder bed fusion (PBF) metal additive manufacturing (AM) method uses an energy source like a laser to melt the metal powders. The laser can locally melt the metal powders and creates a solid structure as it moves. The complexity of the heat distribution in laser PBF metal AM is one of the main features that need to be accurately addressed and understood to design and manage an optimized printing process. In this research, the dependency of local thermal rates and gradients on print after solidification (in the heat-affected zone) was numerically simulated and studied to provide information for designing the print process. The simulation results were validated by independent experimental results. The simulation shows that the local thermal rates are higher at higher laser power and scan speed. Also, the local thermal gradients increase if the laser power increases. The effect of scan speed on the thermal gradients is opposite during heating versus cooling times. Increasing the scan speed increases the local thermal gradients in the cooling times and decreases the local thermal gradients during the heating. In addition, these simulation results could be used in artificial intelligence (AI) and machine learning for developing digital additive manufacturing.

We present software on total energy calculation by quantum mechanics first principle method with a graphic user interface (GUI). Total energy calculation in this software is based on numerical analysis of time-dependent density functional (the used numerical method is finite difference time domain). QUMEC package has been equipped by common exchange-correlation energy terms with electron spin polarization calculation. With this package, users can calculate the total energy of the free particle, bulk materials, and materials with free surfaces at the atomic scale. The package is tested by several physical subjects, i.e., the surface energy of nano-LiCoO₂ and diffusion constant of lithium atoms in LiNi­_0.5Mn_1.5O₄.

Metal 3D printing technology is a promising manufacturing method, especially in the case of complex shapes. The quality of the printed product is still a challenging issue for mechanical applications. The anisotropy of the microstructure, imperfections, and residual stress are some of the issues that diminish the mechanical properties of the printed sample. The simulation could be used to investigate some technical details, and this research has tried to computationally study the metal 3D printing of austenitic stainless steel to address austenite microstructure and local yield strength. Two computational codes were developed in Visual basics 2015 to simulate the local heating/cooling curve and subsequent austenite microstructure. A stochastic computational code was developed to simulate austenite grain morphology based on calculated thermal history. Then Hall-Pitch equation was used to estimate the yield strength of the printed sample. These codes were used to simulate the effect of temperature of the printer’s chamber on microstructure and subsequent yield strength. The austenite grain topology is more columnar at a lower temperature. The percentage of the equiaxed zone will be increased at a higher chamber’s temperature. Almost a fully equiaxed austenite microstructure will be achieved at 800 C chamber’s temperature, but the last printed layer, which is columnar and can be removed by cutting then. The estimated local austenite grain size and the local yield strength in the equiaxed regions are in the range of 15 to 30 μm and 270 to 330 MPa at 800 C temperature of printer’s chamber, respectively.

Metal 3D printing technology is a promising manufacturing method. The quality of the printed product can pass for mechanical application, if the anisotropy of the microstructure, imperfections, deformation, and residual stress of the printed sample could be lower than the appropriate level or if they are fully illuminated. Thermal stress is one of the significant reasons for deformation in the 3D printed samples. Thermal stresses are the direct consequence of the local temperature gradient. In this research, the effect of the temperature printer’s chamber (from room temperature to 900 C) was studied on thermal stress and subsequent total deformation in the printed sample. The printed sample is a six-layers-printed walk, which could be considered as a building block of other complex shapes and give us inside about deformation. The computational results show a meaningful reduction in thermal stress and deformation at the higher temperature of the printer’s chamber. The lower final deformation of the printed sample is an important subject, especially for samples with complex shapes.

This code provides computational facilities to simulate current versus time during the charging of Li-ion cells at desire constant voltage by considering multiscale physical phenomena. This code only considers a powder of active materials (at microscale or nanoscale) and a small part of electrolyte around it as a half cell. Then it is extended to a complete cell by applying correct boundary conditions. This code is very useful by modifying code parameters to understand the effect of the complex shape of active materials powder (surface area and powder size), kind of electrolyte, and the applied voltages on the charging response of Li-ion cell. As a summary, a microscale approach to the design of Li-ion cells has been provided via this code.

The growth of solid particles during liquid phase sintering was modeled by the Cellular Automata method. The binary phase diagram and Fickian approach for the diffusion process were applied to simulate the chemical composition variation in liquid and solid phases during sintering. The Oswald-Ripening effect was considered during the dissolution of the solid phase in the liquid phase. It is used to define the probability of solid-phase dissolution by the liquid phase and develop the model to simulate the alloy with solid solubility. So, the microstructure could be modeled in the liquid phase sintering process.

Computer simulation relies on well-defined experimental supported theories, models, and numerical methods. Computer simulation is an alternative to fill the gaps where the experiment is pricy or limited in engineering. Computer simulation is a high-fidelity computational technique that can work as an engineering innovation tool to try imaginative ideas beyond the available technologies. The accuracy of current computer simulation results is reliable enough to accelerate innovation for new materials and mechanical technologies without experimental validation. So, we may need to urge relying on computer simulation results without any experimental validation to accelerate engineering innovations. In addition, using high-fidelity computer simulation for engineering innovation acceleration without validation will be promoted if it is credited as a new classification. This subject and a related justification's classification in engineering have been discussed.