Equation of state and phase transformation of ZnO in wurtzite structure and NaCl structure under high pressures are studied using density function theory(DFT) formalism.We analyze structural properties,including lattice constant,electronic density of states and band gap.The results are in good agreement with experimental and other theoretical results.It is found that the calculated phase trasformation pressure of metallic oxides using local density approximation(LDA) is generally higher than experimental results.Calculated results using generalized gradient approximation(GGA) are in good agreement with experiments.

A simulated annealing method is used to study the microphase separation and crystallization in cylinder-forming semicrystalline diblock copolymers.The final structure depends on the relative strength of the microphase separation and the crystallization of one block copolymers.As the interblock segregation strength is relatively weak,crystallization disrupts cylindrical microphase.As the interblock segregation strength is sufficiently strong,crystallization is effectively confined within cylindrical domains formed by microphase separation in the melt.A range of intermediate segregation strength exists between the two cases,in which the crystallization is templated but not wholly confined within the nanoscale domains prescribed by microphase separation.The melt morphology is mostly retained in cooling,and the local distortions and connections between cylinders occur due to crystallization.The simulation is consistent with recently reported experimental results.In addition,as the interblock segregation strength is very strong,the crystallization is restrained which results in amorphous structures.