Single-phonon X-ray scattering

Abstract
Title of program: SPHZB86 Catalogue number: AALZ Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland (see application form in this issue) Computer: Honeywell 66/80; Installation: University of Aberdeen Operating system: GCOS8 Programming language used: FORTRAN 77 High speed storage required: 37 Kwords, plus eigendata file No. of bits in a word: 36 Peripheral used: lineprinter No. of lines in combined program and test deck: 1710

Title of program: SPHZB86
Catalogue Id: AALZ_v1_0

Nature of problem
Determination of single-phonon diffuse X-ray scattering in lines, areas or volumes of reciprocal space at any temperature, using eigendata given by a lattice dynamical model. Evaluation of contribution to one- phononscattering from ionic deformations, modelled by a shell model.

Versions of this program held in the CPC repository in Mendeley Data
AALZ_v1_0; SPHZB86; 10.1016/0010-4655(86)90009-3

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

摘要
程序名称：SPHZB86
馆藏编号：AALZ
程序获取途径：爱尔兰北贝尔法斯特女王大学CPC程序库（详见本期申请表单）
适用机型：霍尼韦尔（Honeywell）66/80；部署单位：阿伯丁大学
操作系统：GCOS8
所用编程语言：FORTRAN 77
所需高速存储空间：37千字，外加本征数据（eigendata）文件
字长：36比特
所用外设：行式打印机
程序与测试卡组合计行数：1710行

程序名称：SPHZB86
馆藏编号：AALZ_v1_0

问题本质
基于晶格动力学模型（lattice dynamical model）给出的本征数据（eigendata），可计算任意温度下倒易空间（reciprocal space）中线条、面域或体域内的单声子漫射X射线散射（single-phonon diffuse X-ray scattering）；同时评估由壳模型（shell model）建模的离子形变对单声子散射的贡献。

Mendeley数据集中的CPC库馆藏程序版本：
AALZ_v1_0; SPHZB86; 10.1016/0010-4655(86)90009-3

本程序源自贝尔法斯特女王大学托管的CPC程序库（1969-2019年）