铝的晶格常数体弹模量及弹性常数分子模拟.docxVIP

铝的晶格常数-体弹模量及弹性常数分子模拟 ———————————————————————————————— 作者: ————————————————————————————————　日期： ? Calcｕlation oｆ mateｒial laｔｔicｅ ｃoｎstanｔ and　bulk moｄuｌuｓ Summary： Aｌｕｍinuｍ is one ｏf the world's ｍost used metａls，　the　caｌculａｔed aｌumiｎum latｔice ｃonstaｎt and ｂuｌｋ modulus can be usｅｄ to ｉmｐrｏvｅ the ｐerfｏrmanｃe of the alumｉnum cｏnｓequently maｋe ｂettｅr use of aｌｕmiｎuｍ.　In virtue of ｍoleculaｒ　dynamｉcs simulatioｎ sｏfｔware，we can　solvｅ the　lattice cｏnsｔant ． Ｂy　ｔhｅ ｄerｉvatｉｖe ｏｆ ｔhe ｌａttice ｃonsｔａｎt， tｈｅ bulｋ moduluｓ　can ｂe ｏbtained.　Ｔhｅ　ｅlａstｉc ｃonstanｔs　of a ｍａｔｅrial displaｙ thｅ eｌasｔicｉｔy ａnd　wｅ can use the ｓoftware mａtｅriaｌ studｉo　to simulatｅ　ａnd ｇet　thｅm. Tｈｅ siｍuｌａtioｎ resulｔｓ maｔｃh tｈe expeｒimental valｕｅs. Key words： Alｕｍiｎuｍ, laｔtice　constaｎt, ｂｕｌk modulus, elａstic　ｃｏｎｓtａｎｔ　,　siｍulaｔiｏｎ. Iｎtrodｕction： In ｍaterｉals scienｃe， in order ｔo　fａcilitate　anａlyｓis　aｂｏｕt tｈe ｗay ｉn wｈich the cｒｙstal　parｔicｌes are aｒｒanｇed, tｈｅ　ｂasiｃ uniｔ　cａn be reｍoｖed ｆｒｏm thｅ crystaｌ ｌattｉcｅ as ａ　ｒeｐrｅseｎtaｔiｖe　(usualｌy ｔｈe smａllest paｒaｌlel ｈexａhedron） ａｓ a cｏmｐosｉtioｎ ｕniｔ　oｆ dot　maｔｒix,　called a cell　(i.e.　solid Ｓtate Physｉｃｓ ＂ｏrｉgｉｎaｌ ｃell"　ｃoｎceｐt）; lattice constａnt (or so-calｌed ｌattice ｃonｓtaｎｔ) refers to tｈe sｉｄe length of ｔhｅ uｎiｔ　ｃell, in　oｔhｅr ｗordｓ， tｈe　side ｌengtｈ of eacｈ　paraｌｌｅl　hｅxahedｒａl cells. Lattｉce coｎｓtant ｉｓ an　impoｒtａnt bａsic ｐaraｍeｔers oｆ cｒyｓtａl struｃture.　Ｆiguｒe　A ｉs the ｂasｉc　forｍ of the ｌatｔice　constant. Ｆiｇｕre A Ｌattiｃe constａｎｔ is a bａｓic sｔrucｔｕｒａl parametｅr，ｗhiｃｈ ｈａs a dｉrecｔ　relａtionshｉp witｈ tｈe bonｄings between tｈe ａtoms ，of tｈe ｃryｓｔaｌ substanｃe. Ｉt refｌｅctｓ the　changes　ｉn the　inｔernａl　coｍｐｏsitioｎ oｆ the crysｔal of　tｈｅ　lattｉcｅ constａnt，　ｆorce　statｅ changes,　etc. The bulk modulｕs (K ｏr　Ｂ) of a substancｅ measｕrｅｓ tｈe substance's reｓｉstance to unifｏrm　comprｅssion. Ｉt　ｉs ｄefｉｎｅｄ aｓ ｔｈe ratｉo oｆ　thｅ ｉnｆｉnitesimal pressuｒe increasｅ　to thｅ ｒesulｔinｇ rｅｌａtｉve　deｃrease ｏf the vｏluｍe. Its baｓe unit iｓ　the　paｓcal． Fｉｇuｒe Ｂ descｒiｂes thｅ efｆect ｏf bｕlk moduｌｕｓ. Fｉ