The structure of the aminoacid, L_s-threonine [NH₃⁺ CH(CHOHCH₃)COO⁻], space groupP2₁2₁2₁,a=13.630(5),b=7.753(1),c=5.162(2) Å,z=4, has been determined from neutron diffraction data using direct methods. The intensities of 1148 neutron Bragg reflections were measured from a single crystal. The structural parameters were refined by the method of least squares using anisotropic temperature factors. The finalR(F²) is 0.068. The structure was also refined from the x-ray data of Shoemakeret al (1950J. Am. Chem. Soc.72 2328); there is good agreement between the two sets of heavy atom parameters. The parameters of hydrogen atoms are of course more precisely determined in our neutron study. The molecular conformation and the hydrogen bonding scheme are discussed. Weighted average values of bond distances and angles from 14 aminoacid structures with ionized carboxylic groups studied by neutron diffraction at Brookheven and Trombay are also presented.

The design and fabrication of an indigenous on-line computer controlled four-circle neutron diffractometer at the CIRUS reactor in Trombay are described. The diffractometer has an 18 in dia full-circle crystal-orienter which is sturdy enough to carry a cryostat. Three crystal orientation angles χ, φ and ω and the detector angle 2θ can be set to an accuracy of 0·01°. The four angle shafts are driven through precision worm-gears by SCR-controlled DC motors and their instantaneous positions sensed by optical digitizers. The diffractometer is interfaced to an ECIL TDC-312 computer system consisting of the CPU with 4K-memory, ASR-35 teletype, X-Y plotter and the digital input/output system (DIOS). The DIOS which operates under program control is a real-time peripheral device used to exchange information in digital form between the computer and the diffractometer. A software package consisting of over 40 useroriented teletype commands has been developed for on-line control and automatic data-acquisition.

The phenomenology of the Pokaranpne experiment (yield - 12 kiloton oftnt) conducted in a shale-sandstone rock, 107 meters underground, is described with the aid of computations using a one-dimensional spherical symmetric rock mechanics computer code developed by the authors. The calculated values of cavity radius, spall velocity and extent of rock fracturing are in good agreement with the observed values. The principal mechanism for crater formation at Pokaran was spall and the relatively smaller crater dimensions and non-venting of radioactivity gases were due to lower kinetic energy transferred to the shale-sandstone rock.

An experimental program has been started to study polymorphic phase transitions under pressure in organic solids using the Be gasketing technique developed by us. This allows us to obtain x-ray diffraction patterns of low symmetry organic solids with high resolution, employing CuK_α radiation. The first organic solid studied is α-resorcinol. At 0.5 GPa, it transforms to its high temperature and denser modification, β-resorcinol. The transformation mechanism is discussed with the help of molecular packing calculations.

X-ray diffraction experiments onp-dichlorobenzene at high pressures show a transition at ∼ 0.3 GPa, to a new phase, the diffraction pattern of which cannot be indexed on the anticipated low temperature monoclinic crystal structure. We have instead found an orthorhombic cell, very closely related to the low temperature monoclinic cell, for this new phase. This structure, which also occurs inp-diiodobenzene at ambient conditions, has cell constantsa =14.02,b = 6.06,c = 7.41Å andZ = 4. The space group is Pbca. This new phase has a non-β herring-bone structure, in contrast with the initialα phase which has aβ-structure with ribbon-like arrangement of molecules, with Cl-Cl contacts of ∼ 4A between adjacent molecules. This implies that with pressure the halogen-halogen interaction in this compound plays a less dominant role in crystal engineering.

Shock Hugoniot calculations are carried out for lead (Pb) using both solid and liquid state theories. The Hugoniots in solid and liquid cases are in mutual agreement within the experimental uncertainties. However, the shock temperatures are quite different as computed from solid and liquid state theories. This fact can perhaps be used to detect melting along the shock Hugoniot provided the shock temperatures are accurately measured.

The results of electrical resistance (R), thermoelectric power (TEP) and X-ray diffraction measurements on praseodymium (Pr) and its alloys with thorium under pressure are reported. The maximum inR vsP curve exhibited by Pr persists only in the dhcp phase of PrTh alloy. X-ray measurements confirmed that in the alloys also the maximum inR vsP curve is due to the dhcp → fcc transition. Thus the behaviour of Pr and Pr-Th alloys is different from that of La and its alloys with Ce and Th where the maximum in theR vsP curve is electronic in origin and is exhibited by the dhcp, fcc and dist fcc phases.

AlPO₄ has been compressed to pressures of 16 GPa in a diamond anvil cell and its X-ray diffraction pattern studied by the energy-dispersive technique. The compound is observed to become amorphous at ∼ 12 GPa. This explains the loss of Raman spectrum of AlPO₄ reported by Jayaraman and coworkers (1987).