The effects of various amount of Y and La on the cast structure.the fluidity,the wearability and corrosion resistance of the high manganese aluminium bronze have been investigated.The results have shown that a proper ...The effects of various amount of Y and La on the cast structure.the fluidity,the wearability and corrosion resistance of the high manganese aluminium bronze have been investigated.The results have shown that a proper content of rare earth elements is able to refine the cast structure of the alloy,and furthermore to enhance its wearability and corrosion resistance.The reasons for these phenomena have also been discussed.展开更多
In the present paper, one hundred cluster models NinBP （n = 1-6） have been designed and studied by density functional theory （DFT） to get an insight into the local structure, catalytic properties and sulfur resist...In the present paper, one hundred cluster models NinBP （n = 1-6） have been designed and studied by density functional theory （DFT） to get an insight into the local structure, catalytic properties and sulfur resistibility of amorphous alloy Ni-B-P. The configurations in triplet state are found more stable than those in the singlet state. It is found： that as the content of Ni in the clusters increases, the value of Fermi level in clusters fluctuated, which shows that the content of Ni can influence the Fermi level to a certain extent. Based on the Fermi level and DOS, we consider the activity of catalyst in hydrogenation reaction is the best in cluster Ni3BP. On the basis of the charge of clusters NinBP （n = 1 -6）, we conclude the amorphous alloy Ni-B-P with high Ni content has better sulfur resistibility and the best hydrogenation activity, strong sulfur resistibility appears in clusters Ni3BP, and the amorphous alloy Ni60B20P20 with similar proportion is expected to prepare in the future.展开更多
文摘The effects of various amount of Y and La on the cast structure.the fluidity,the wearability and corrosion resistance of the high manganese aluminium bronze have been investigated.The results have shown that a proper content of rare earth elements is able to refine the cast structure of the alloy,and furthermore to enhance its wearability and corrosion resistance.The reasons for these phenomena have also been discussed.
基金University of Science and Technology Liaoning Research Project (No. 2003001)
文摘In the present paper, one hundred cluster models NinBP （n = 1-6） have been designed and studied by density functional theory （DFT） to get an insight into the local structure, catalytic properties and sulfur resistibility of amorphous alloy Ni-B-P. The configurations in triplet state are found more stable than those in the singlet state. It is found： that as the content of Ni in the clusters increases, the value of Fermi level in clusters fluctuated, which shows that the content of Ni can influence the Fermi level to a certain extent. Based on the Fermi level and DOS, we consider the activity of catalyst in hydrogenation reaction is the best in cluster Ni3BP. On the basis of the charge of clusters NinBP （n = 1 -6）, we conclude the amorphous alloy Ni-B-P with high Ni content has better sulfur resistibility and the best hydrogenation activity, strong sulfur resistibility appears in clusters Ni3BP, and the amorphous alloy Ni60B20P20 with similar proportion is expected to prepare in the future.
