Industrial applications of neutron diffraction

Neutron diffraction (or, to be more general, neutron scattering) is a most versatile and universal tool, which has been widely employed to probe the structure, the dynamics and the magnetism of condensed matter. Traditionally used for fundamental research in solid state physics, this technique more recently has been applied to problems of immediate industrial interest, as illustrated in examples covering the main fields of endeavour.     

应用量子理论方法研究中子双缝衍射

通过严格求解薛定谔方程得到狭缝中的中子波函数,由基尔霍夫定律得到中子衍射波函数.最后得到中子双缝相对衍射强度与衍射图样位置之间的解析关系.计算所得结果与实验数据符合较好. 关键词： 中子衍射 薛定谔方程 基尔霍夫定律     

Synchrotron radiation in archaeometry

January 2008 was the time of the official opening of SOLEIL's beamlines and guest house. This transition from construction to operational phase was made possible after commissioning of the 17°C water circuits of the beamlines. Users have access to eleven beamlines, from infrared to hard X-ray (AILES, SMIS, DESIRS, CASSIOPEE, TEMPO, DIFFABS, ODE, CRISTAL, SAMBA, PROXIMA1 and SWING). The LUCIA beamline, which has been operational on SLS since June 2004, will be installed at SOLEIL from mid-2008, and the XPEEM station of the future “soft X-ray microscopy” beamline is already producing fascinating XMCD and XMLD results at ELETTRA. Five beamlines are under construction.     

A causal theory for neutron diffraction

It is shown that a phenomenological interpretation of the photon of long standing can explain the recent discovery that a single neutron can exhibit diffraction.     

High-pressure neutron diffraction studies at LANSCE

The development of neutron diffraction under extreme pressure (P) and temperature (T) conditions is highly valuable to condensed matter physics, crystal chemistry, materials science, and earth and planetary sciences. We have incorporated a 500-ton press TAP-98 into the HiPPO diffractometer at the Los Alamos Neutron Science Center (LANSCE) to conduct in situ high-P–T neutron diffraction experiments. We have developed a large gem-crystal anvil cell, ZAP, to conduct neutron diffraction experiments at high P. The ZAP cell can be used to integrate multiple experimental techniques such as neutron diffraction, laser spectroscopy, and ultrasonic interferometery. More recently, we have developed high-P low-T gas/liquid cells in conjunction with neutron diffraction. These techniques enable in situ and real-time examination of gas uptake/release processes and allow accurate, time-dependent determination of changes in crystal structure and related reaction kinetics. We have successfully used these techniques to study the equations of state, structural phase transitions, and thermo-mechanical properties of metals, ceramics, and minerals. We have conducted researches on the formation/decomposition kinetics of methane, CO₂ and hydrogen hydrate clathrates, and hydrogen/CO₂ adsorption of inclusion compounds such as metal–organic frameworks (MOFs). The aim of our research is to accurately map out phase relations and determine structural parameters (lattice constants, atomic positions, atomic thermal parameters, bond lengths, bond angles, etc.) in the P–T–X space. We are developing further high-P–T technology with a new 2000-ton press, TAPLUS-2000, and a ZIA (Deformation-DIA type) cubic anvil package to routinely achieve pressures up to 20 GPa and temperatures up to 2000 K. The design of a dedicated high-P neutron beamline, LAPTRON, is also underway for simultaneous high-P–T neutron diffraction, ultrasonic, calorimetry, radiography, and tomography studies. Studies based on high-pressure neutron diffraction are important for multidisciplinary sciences, particularly for theoretical/computational modeling/simulations.     

High-pressure neutron diffraction and models of titan

Saturn's largest moon Titan is the only planetary satellite to have a significant atmosphere. The nature of this atmosphere and the origins of the ～5% of methane in it are a source of longstanding debate. The high-pressure properties of the icy components - ammonia monohydrate and methane hydrate - from which Titan formed are crucial to modelling of Titan and yet until recently were poorly known. We have now carried out neutron diffraction studies of both systems across the entire pressure and temperature range relevant to Titan. We found several new phases in ammonia monohydrate and have been able to construct an equation of state for this material. And we have shown that methane hydrate does not decompose into ice and methane at 1.2 GPa as had been calculated. These results move modelling of Titan onto new ground.     

Structure determination of Ls-threonine by neutron diffraction

The structure of the aminoacid, L_s-threonine [NH ₃ ⁺ 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(F ²) 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.     

A neutron diffraction study of liquid chloroform

Neutron diffraction studies of the isotopes of chloroform CD³⁵Cl₃ and CD³⁷Cl₃ in liquid phase were carried out at 20°C and a wavelength of 0·7 Å. The data were corrected for background, absorption, multiple scattering and inelastic effects. The coherent distinct differential cross section was separated into intramolecular and intermolecular contributions. The latter, together with intermolecular contributions from neutron scattering data on chloroform of natural isotopic chlorine composition and from X-ray data, was employed to determine four expansion coefficients of the molecular pair correlation function.     

Test of a diffraction grating neutron interferometer

A practical diffraction grating neutron interferometer has been tested and used to obtain the interference pattern for neutrons with a maximum wavelength of λ = 3.15 Å. Implementation of this principle for very low energy ultra-cold neutrons, permits a substantial expansion of the range of problems which can be solved by neutron interferometry.     

On neutron diffraction from vortices in uniaxial superconductors

The London approach is used to obtain the neutron scattering form factor ofa vortex in a uniaxial layered superconductor. The form factor depends upon the direction of the scattering vector within the crystal. The structure of the vortex lattice is determined in the same approximation for any orientation of the vortices in the crystal.     

一种252Cf裂变中子源的中子、γ射线飞行时间谱测量新方法

 针对²⁵²Cf快中子、γ射线的飞行时间谱测量要求,提出并建立一种基于高速数据采集卡的新型测量系统。采用1 GHz高速A/D转换单元和现场可编程门阵列高速处理单元,进行脉冲时间序列的在线检测,时间精度为1 ns。使用相关函数法,通过PC机的数据处理、互相关函数计算和数值统计等实现中子、γ射线飞行时间谱的测量。实验结果表明,该系统可以获得²⁵²Cf自发裂变中子源的中子、γ射线飞行时间谱,与经典的飞行时间谱测量方法相比较,其图谱表达及数值结果有着很高的吻合度。     

Magnetization and neutron diffraction studies on FeCrP

Crystal structure and magnetic behaviour of FeCrP have been investigated using magnetization and neutron diffraction measurements. FeCrP crystallizes in orthorhombic FeZrP type structure (P_nma space group,Z = 4) in which Cr atoms occupy the pyramidal site and Fe atoms occupy the tetrahedral site with total preference. Structural parameters including positional parameters have been refined. The refined values of positional parameters for Fe and Cr are quite different from those in FeZrP. The nature of magnetization-temperature curve is suggestive of antiferromagnetic nature withT _N = 280 (±10) K. Preliminary analysis of neutron diffraction pattern at 13 K is indicative of a rather complicated magnetic structure.     

High pressure cell for neutron diffraction investigations

Abstract

The design of a titanium-zirconium clamped cylinder-piston type pressure cell for neutron diffraction investigations under hydrostatic pressure up to 10 kbars without supports is described. It is the first time that Freon-11 has been used as a hydrostatic pressure transmitting medium. The following results carried out at the room temperature are presented: the discovery of the transition from I to 111 phase in a LiKSO₄ single crystal and the results of the investigation on the influence of pressure upon the structure of the YBaCuO HTSC obtained by means of the powder diffraction method.     

A simple white beam neutron diffraction technique

White beam neutron diffraction by time-of-flight (TOF) technique has been studied over a number of years as it is believed to be the most convenient method to investigate solids in a fixed geometry. This technique needs a pulsed neutron source and a suitable multichannel, analysing system. The entire system is in general, mechanically quite intricate and expensive. We have investigated an alternative technique to achieve the end result of a constant geometry around the diffracting sample. This involves the use of a single crystal as an analyser to study diffraction pattern from the sample bathed in a white beam and diffracting at any fixed scattering angle. In this paper we report the results of our investigations and have compared this technique with other diffraction techniques. Taking Si, KCl and KNO₃ as typical specimens we have illus. trated the results of our technique and we find that the results are comparable to those obtained by conventional neutron diffraction and TOF diffraction. The technique is simple in mechanical design and data acquisition. It can be easily adapted for high pressure diffraction which is being attempted.     

Structural studies of liquid alcohols by neutron diffraction

Neutron diffraction measurements have been made on methyl alcohol at room temperature for an incident wavelength of 0·94 Å. Cross sections have been obtained for CD₃OD, CD₃OH, and mixtures of these compounds. These data are subtracted to obtain the separated structure factors for intermolecular H₀H₀, the hydroxyl components, and the non-hydroxyl components. The Fourier transformations of the structure factors show components of both intra- and intermolecular distribution functions. Width parameters obtained from model fits are too large for thermal vibrations and are interpreted as geometrical broadening due to the stretching of bonds, variations in bond angles, and rotation of the methyl group. Differences in the real space distribution function between hydrogen and deuterium are noted.