Atomistic Design of Favored Compositions for Synthesizing the Al-Ni-Y Metallic Glasses

作者：Wang, Q.; Li, J. H.; Liu, J. B.; Liu, B. X.^*

来源：Scientific Reports, 2015, 5(1): 16218.

DOI：10.1038/srep16218

• MEDIUM-RANGE ORDER
• GENERALIZED GRADIENT APPROXIMATION
• FORMING-ABILITY
• TRANSITION-METALS
• RARE-EARTH
• ALLOYS
• SYSTEMS
• SIMULATION
• PHASE
• POTENTIALS

For a ternary alloy system promising for obtaining the so-called bulk metallic glasses (BMGs), the first priority issue is to predict the favored compositions, which could then serve as guidance for the appropriate alloy design. Taking the Al-Ni-Y system as an example, here we show an atomistic approach, which is developed based on a recently constructed and proven realistic interatomic potential of the system. Applying the Al-Ni-Y potential, series simulations not only clarify the glass formation mechanism, but also predict in the composition triangle, a hexagonal region, in which a disordered state, i.e., the glassy phase, is favored energetically. The predicted region is defined as glass formation region (GFR) for the ternary alloy system. Moreover, the approach is able to calculate an amorphization driving force (ADF) for each possible glassy alloy located within the GFR. The calculations predict an optimized sub-region nearby a stoichiometry of Al80Ni5Y15, implying that the Al-Ni-Y metallic glasses designed in the sub-region could be the most stable. Interestingly, the atomistic predictions are supported by experimental results observed in the Al-Ni-Y system. In addition, structural origin underlying the stability of the Al-Ni-Y metallic glasses is also discussed in terms of a hybrid packing mode in the medium-range scale.

• 出版日期2015-11-23
• 单位清华大学