First-principles study on the mechanical properties of Al3NiP4 under strain

In this study, the mechanical properties of Al3NiP4 were calculated by applying uniaxial strain in the a-direction. It has been demonstrated that when the strain reaches 27%, the requisite mechanical stability condition is not met. Consequently, the mechanical properties of Al3NiP4 were examined exclusively within the strain range of 0% to 26%. The stress-strain curve of Al3NiP4 under uniaxial strain revealed that the application of strain in the a-direction resulted in significantly greater stress in the a-direction than in the b- and c-directions. When the strain in the a-direction is less than 18%, the stress-strain curve exhibits a linear pattern that is representative of the expected behavior. When the strain exceeds 18%, a slight non-linear phenomenon is observed. Among all deformations, Al3NiP4 exhibits elastic deformation without significant plastic deformation. Additionally, it was observed that stretching can modify the elastic modulus of Al3NiP4, enhance its Vickers hardness, and diminish its ductility. Our findings indicate that the mechanical properties of Al3NiP4 can be regulated by applying uniaxial strain, thereby expanding the scope of applications for Al3NiP4 materials.