THE GEOMETRY OPTIMIZATION CALCULATIONS ON MECHANICAL PROPERTIES OF L12 STRUCTURE AL3X AND ALX3-TYPE (X = AU, AG, CU) INTERMETALLIC COMPOUNDS-Reference-Cited by-同舟云学术

THE GEOMETRY OPTIMIZATION CALCULATIONS ON MECHANICAL PROPERTIES OF L12 STRUCTURE AL3X AND ALX3-TYPE (X = AU, AG, CU) INTERMETALLIC COMPOUNDS

Published:2022-09-01 Issue: Volume: Page:
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Container-title:materials of the international scientific and methodological seminar "PHYSICAL BASIS OF MODERN SCIENCE-INTENSIVE TECHNOLOGIES"
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Author:

Desta Okbamichael¹,Timoshenko Yu.¹

Affiliation:

1. Voronezh State University

Abstract

In this work, computer simulation of mechanical properties such as elastic constants and moduli as well as intrinsic hardness of Al , Al3X and AlX3 having crystal lattice structure of the type L12 is presented. To describe the energy of interaction in metals and alloys, the Sutton-Chen semi-empirical inter-atomic potential was utilized. The simulation was run using the geometry optimization method with the General Utility Lattice Program (GULP) 5.1. From the six different alloys studied, the alloy with highest intrinsic hardness isAlAg3 while with the lowest value for CuAl3. The findings show that Al -based alloys have values of mechanical characteristics that are higher than the pure aluminium metal. The values of mechanical characteristics of the alloys are indirectly proportional to the percentage of aluminium in a given alloy system. The work further confirms that the percentage of aluminium in the alloy systems have significant impact on the mechanical properties.

Publisher

FSBE Institution of Higher Education Voronezh State University of Forestry and Technologies named after G.F. Morozov

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