Lattice response to the radiation damage of molecular crystals: radiation-induced versus thermal expansivity.

IF 1.3 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Acta crystallographica Section B, Structural science, crystal engineering and materials Pub Date : 2024-02-01 Epub Date: 2024-01-04 DOI:10.1107/S2052520623010636

Charles J McMonagle, Chloe A Fuller, Emanuel Hupf, Lorraine A Malaspina, Simon Grabowsky, Dmitry Chernyshov

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Abstract

The interaction of intense synchrotron radiation with molecular crystals frequently modifies the crystal structure by breaking bonds, producing fragments and, hence, inducing disorder. Here, a second-rank tensor of radiation-induced lattice strain is proposed to characterize the structural susceptibility to radiation. Quantitative estimates are derived using a linear response approximation from experimental data collected on three materials Hg(NO₃)₂(PPh₃)₂, Hg(CN)₂(PPh₃)₂ and BiPh₃ [PPh₃ = triphenylphosphine, P(C₆H₅)₃; Ph = phenyl, C₆H₅], and are compared with the corresponding thermal expansivities. The associated eigenvalues and eigenvectors show that the two tensors are not the same and therefore probe truly different structural responses. The tensor of radiative expansion serves as a measure of the susceptibility of crystal structures to radiation damage.

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分子晶体对辐射损伤的晶格响应：辐射诱导性与热膨胀性。

强烈的同步辐射与分子晶体的相互作用经常通过断键、产生碎片从而改变晶体结构，进而诱发无序。这里提出了辐射诱导晶格应变的二阶张量，以描述结构对辐射的易感性。通过对三种材料 Hg(NO3)2(PPh3)2、Hg(CN)2(PPh3)2 和 BiPh3 [PPh3 = 三苯基膦，P(C6H5)3；Ph = 苯基，C6H5] 的实验数据进行线性响应近似，得出定量估计值，并与相应的热膨胀率进行比较。相关的特征值和特征向量表明，这两个张量并不相同，因此探究的是真正不同的结构响应。辐射膨胀张量可用于衡量晶体结构对辐射损伤的敏感性。

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来源期刊

Acta crystallographica Section B, Structural science, crystal engineering and materials CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

3.60

自引率

5.30%

发文量

期刊介绍： Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials publishes scientific articles related to the structural science of compounds and materials in the widest sense. Knowledge of the arrangements of atoms, including their temporal variations and dependencies on temperature and pressure, is often the key to understanding physical and chemical phenomena and is crucial for the design of new materials and supramolecular devices. Acta Crystallographica B is the forum for the publication of such contributions. Scientific developments based on experimental studies as well as those based on theoretical approaches, including crystal-structure prediction, structure-property relations and the use of databases of crystal structures, are published.