Applications of direct methods in protein crystallography for dealing with diffraction data down to 5 Å resolution

Direct methods applying to protein diffraction data below atomic resolution are described. Typical examples for SAD phasing, model completion and phase extension are given in detail.

Laser-Based Dynamic Compression of Solids to Ultrahigh Pressures

Laser-based dynamic compression provides new opportunities to study the structures and properties of materials to ultrahigh pressure conditions. In this technique, high-powered laser beams are used to ablate a sample surface and by reaction a compression wave is generated and propagate through the sample. By controlling the shape and duration of the laser pulse, either shock or ramp (shockless) compression can be produced. Diagnostics include velocity interferometry (from which the stress-density response of the material can be determined) and x-ray diffraction from which structural information is obtained. Magnesium oxide is a fundamental ionic solid which has been extensively examined at high pressures. Theoretical studies predict a change in MgO from a rocksalt (B1) crystal structure to a cesium chloride (B2) structure at pressures of about 400-600 GPa but diamond anvil cell experiments have not been able to reach these pressures. Here we present dynamic X-ray diffraction measurements of ramp-compressed magnesium oxide. We show that a solid-solid phase transition, consistent with a transformation to the B2 structure occurs near 600 GPa. On further compression, this structure remains stable to 900 GPa. Our results provide an experimental benchmark to the equations of state and transition pressure of magnesium oxide, and may help constrain interior properties of super-Earth extrasolar planets. We have also examined the high-pressure behavior of molybdenum under both shock and ramp loading. The melting curves and high-pressure phase diagrams of transition metals have been controversial, and Mo is an excellent test case for resolving these discrepancies. We have conducted shock compression experiments on Mo with an X-ray diffraction diagnostic to address previous claims of high-pressure phase transitions and to determine the location of the Hugoniot melting point. We have also carried out ramp compression experiments to test predictions of phase transitions in Mo at ultrahigh pressures and low temperatures.

In-situ nanoscale imaging of charge transfer of BiNiO3 under high pressure

Over last decades, both synchrotron radiation techniques and high pressure research have made great progress. Advanced synchrotron capabilities with high spatial resolution, high flux, and high energy resolution provides us many new avenues to conduct advanced high pressure researches. In this talk, we will focus on the new developments of the nanoscale imaging techniques on the pressure induced phase separation in three dimensions. BiNiO3 under goes a charge transfer induced phase transition under high pressure or temperature, which shows excellent colossal negative thermal expansion effect [1]. Co-exist of both high density and low density phases over a wide range pressure or temperature plays the key roles on the negative thermal expansion behavior. We utilized a newly developed X-ray absorption near edge spectroscopy tomography method, and successfully resolved the mixture of high/low pressure phases as a function of pressure at tens of nanometer resolution. By choosing incident x-ray energy near Ni absorption edge, the pressure induced valence transition can be mapped at tens of nanometer scale in 3d, which provides crucial information on the HP-LP phase boundary [2]. As temperature driven grain growth upon heating, we can draw fundamental information on the pressure-induced phase growth mechanism.