期刊
ACTA MATERIALIA
卷 54, 期 19, 页码 5293-5304出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2006.07.012
关键词
molecular dynamics; ab initio calculation; metastable phases; ion-beam processing; metallic glasses
For an immiscible Au-Co system at equilibrium, a calculated Gibbs free energy diagram suggests that the composition range favoring metallic glass formation is approxamately 22-83 at.% Co and that the nonequilibrium crystalline phases at both Co75Au25 and Co25Au75 prefer to be in a face-centred cubic (fcc) structure. Based on a proven realistic n-body Au-Co potential, molecular dynamics simulations predict that the metallic glass-forming range of the Au-Co system is 18-88 at.% Co. Employing the Vienna ab initio simulation package, the first principles calculations indicate that the Ll(2) (fcc) and D0(19) (hexagonal close packed (hcp)) structures could relatively be stable for both nonequilibrium crystalline AuCo3 and Au3Co phases, whereas the B-h (hcp) structure could be stable for the AuCo phase. Interestingly, ion beam manipulation confirms that a uniform Au42Co58 amorphous phase is indeed obtained and that some nonequilibrium fcc-type and hcp-type Au-Co phases can also be formed, the lattice constants of which are in agreement with those derived from the ab initio calculations. (c) 2006 Published by Elsevier Ltd on behalf of Acta Materialia Inc.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据