The Effect of External Pressure on Mechanical Properties of Aquamarine Gemstone Using First Principles Studies  

作　　者：Evarist Kahuluda Pulapa Ventkata Kanaka Rao Stanley Mwanga Evarist Kahuluda;Pulapa Ventkata Kanaka Rao;Stanley Mwanga(Department of Physics, College of Natural and Mathematical Sciences, University of Dodoma, Dodoma, United Republic of Tanzania)

机构地区：[1]Department of Physics, College of Natural and Mathematical Sciences, University of Dodoma, Dodoma, United Republic of Tanzania

出　　处：《Journal of Minerals and Materials Characterization and Engineering》2024年第5期237-246,共10页矿物质和材料特性和工程（英文）

摘　　要：Aquamarine gemstones are popular jewelry in the gemstone trade and are currently one of the important products in the world market because of their economic value. Aquamarine is a Beryllium Aluminium Silicate with the chemical formula Be3Al2Si6O18 and crystallizes in the hexagonal system with space group P6/mcc (192), and Tanzania has wide deposits of aquamarine gemstones. The quality of gemstone depends on its characteristic properties, including electronic, optical, and mechanical properties. In the present study, the effect of external pressure on mechanical properties including independent elastic constants and other related parameters such as Bulk modulus, Shear modulus, Young modulus, Poisson’s ratio, and Compressibility were studied. Density Function Theory in the forcite module of the material studies software on the external pressure within the range of 0 - 200 GPa on the optimized structure at electrostatic, Van der Waals and Ewald terms were used in this study. The results reveal that the independent elastic constants are mechanically unstable at 50 - 120 Gpa and are stable at 0 - 40 GPa and above 120 GPa, with the average bulk modulus, shear modulus, young modulus, Poisson’s ratio of 2319.9447, 652.3058, 1789.2236, and 0.26 respectively with the compressibility of 0.059921/TPa, this indicates that aquamarine gemstones are stable against strain and strongly against shear stress but opposing shear deformation. These values are within other crystalline materials found in the literature. This provides technological backing for the comprehensive valuation of mechanical properties, quality, and stability of gemstones available in Tanzania.Aquamarine gemstones are popular jewelry in the gemstone trade and are currently one of the important products in the world market because of their economic value. Aquamarine is a Beryllium Aluminium Silicate with the chemical formula Be3Al2Si6O18 and crystallizes in the hexagonal system with space group P6/mcc (192), and Tanzania has wide deposits of aquamarine gemstones. The quality of gemstone depends on its characteristic properties, including electronic, optical, and mechanical properties. In the present study, the effect of external pressure on mechanical properties including independent elastic constants and other related parameters such as Bulk modulus, Shear modulus, Young modulus, Poisson’s ratio, and Compressibility were studied. Density Function Theory in the forcite module of the material studies software on the external pressure within the range of 0 - 200 GPa on the optimized structure at electrostatic, Van der Waals and Ewald terms were used in this study. The results reveal that the independent elastic constants are mechanically unstable at 50 - 120 Gpa and are stable at 0 - 40 GPa and above 120 GPa, with the average bulk modulus, shear modulus, young modulus, Poisson’s ratio of 2319.9447, 652.3058, 1789.2236, and 0.26 respectively with the compressibility of 0.059921/TPa, this indicates that aquamarine gemstones are stable against strain and strongly against shear stress but opposing shear deformation. These values are within other crystalline materials found in the literature. This provides technological backing for the comprehensive valuation of mechanical properties, quality, and stability of gemstones available in Tanzania.

关 键 词：Aquamarine Gemstones Mechanical Properties External Pressure Biovia Material Studio Forcite Module 

分 类 号：P59[天文地球—地球化学]