کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
189025 459672 2012 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio molecular dynamics simulation of lithiation-induced phase-transition of crystalline silicon
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Ab initio molecular dynamics simulation of lithiation-induced phase-transition of crystalline silicon
چکیده انگلیسی

We have studied the lithiation-induced amorphization of crystalline silicon by using first-principles calculations. Ab initio simulations show that crystalline silicon amorphizes at a ratio of 0.3 Li atoms per Si atom. Upon amorphization, the tetrahedral Si network suddenly collapses and the average number of Si atoms around Li significantly decreases from 4.6 to 2.6. We suggest the presence of ring structures, made of pure Si atoms and composite Li–Si atoms, as representative local structures of Li–Si amorphous alloy.

Figure optionsDownload as PowerPoint slideHighlights
► Crystalline silicon amorphizes at a ratio of 0.3 Li atoms per Si atom.
► The average number of Si atoms around Li significantly decreases upon amorphization.
► We suggest several representative local structures of Li–Si amorphous alloy.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Electrochimica Acta - Volume 62, 15 February 2012, Pages 73–76
نویسندگان
, ,