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AKE: Arbeitskreis Energie

AKE 3: Poster

AKE 3.11: Poster

Dienstag, 19. März 2024, 12:00–14:00, Poster C

First principles calculations of borides alloy — •Jiangming Cao — Helmut-Schmidt University, Holstenhofweg 85, 22043 Hamburg, Germany

In the preparation of hydrogen storage materials, boron element is inevitably introduced and thus ternary alloys are produced. We need to explore which alloys are easy to form and which borides affect the properties of hydrogen storage materials. The basic working on is trying to change lattice constant of TiB2 to match the lattice constant of MgB2 by alloying into TiB2, finding alloying part of this TiB2. A range of elements near Ti in the periodic table as possible candidates, when initially for elements that crystallized in the same structures TiB2. Then some boride-like structures were found, exhibiting larger lattice constant than TiB2. The basic purpose is to alloy TiB2 with one of the other elements (Sc, Y, Zr, Hf, Nb and Ta). The predicted (Ta:Ti)B2 alloy exhibited novel ternary ground state that break the convex hull and low zero-temperature formation energy cover the entire range of considered concentration. When the composition is Ta1/3Ti2/3B2, this alloy composition should be achievable easily, due to the lowest formation energy. From the Ta-rich to Ti-rich side, 9 ternary borides breaking the convex- hull are advantage over other corresponding concentration. Such as Ta1/8Ti7/8B2, Ta2/9Ti7/9B2, Ta1/3Ti2/3B2, Ta4/9Ti5/9B2, Ta1/2Ti1/2B2, Ta2/3Ti1/3B2, Ta7/9Ti2/9B2, Ta5/6Ti1/6B2, and Ta8/9Ti1/9B2, are predicted here.

Keywords: First principles calculations; borides alloy; hydrogen storage