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根据普适参数紧束缚方法得到的最近邻对原子相互作用能以及改进的Kikuchi近似,我们计算了合金(Gash)1-xGe2x,(InP)1-xGe2x的亚稳相图.在计算亚稳相图时,Ge原子取为无序分布以消除相分离.对于亚稳合金(Gash)1-xGe2x,相应于亚稳有序无序相转变点的临界转变浓度xc为0.26,对于亚稳合金(InP)1-xGe2x,xc为0.61.计算值与实验值符合较好.根据关联虚晶格近似我们还计算了合金的能隙.
We calculated the metastable phase diagrams of (Gash) 1-xGe2x, (InP) 1-xGe2x based on the nearest neighbor's atomic energy and the improved Kikuchi approximation. In calculating the metastable phase diagram, Ge atoms are taken as disordered to eliminate phase separation. For metastable alloy (Gash) 1-xGe2x, the critical transformation concentration xc corresponding to the metastable ordered disordered phase transition point is 0.26 and the xc is 0.61 for metastable alloy (InP) 1-xGe2x. The calculated value is in good agreement with the experimental data. According to the associated virtual lattice approximation we also calculated the energy gap of the alloy.