کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1627265 1516453 2006 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Crystal structures and phase transformation of deuterated lithium imide, Li2ND
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
Crystal structures and phase transformation of deuterated lithium imide, Li2ND
چکیده انگلیسی

We have investigated the crystal structure of deuterated lithium imide, Li2ND, by means of neutron and X-ray diffraction. An order–disorder transition occurs near 360 K. Below that temperature Li2ND can be described to the same level of accuracy as a disordered cubic (Fd3¯m) structure with partially occupied Li 32e sites or as a fully occupied orthorhombic (Ima2 or Imm  2) structure. The high temperature phase is best characterized as disordered cubic (Fm3¯m) with D atoms randomized over the 192l sites. Density functional theory calculations complement and support the diffraction analyses. We compare our findings in detail with previous studies.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 420, Issues 1–2, 31 August 2006, Pages 326–336
نویسندگان
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