(中南大學(xué) 材料科學(xué)與工程系，
粉末冶金國(guó)家重點(diǎn)實(shí)驗(yàn)室，長(zhǎng)沙 410083)
摘 要: 依據(jù)hcp Ti-Al系的特征原子和特征晶體序列的結(jié)構(gòu)參數(shù)和性質(zhì)，應(yīng)用計(jì)算機(jī)技術(shù)進(jìn)行無(wú)序hcp TixAl(1-x)合金單原子操縱設(shè)計(jì)，求得它們的電子結(jié)構(gòu)參數(shù)、晶體結(jié)構(gòu)參數(shù)、物理性質(zhì)和熱力學(xué)性質(zhì)，并存入信息庫(kù)中，為復(fù)雜合金的設(shè)計(jì)、制備和應(yīng)用提供基礎(chǔ)資料。
關(guān)鍵字: Ti-Al系；電子結(jié)構(gòu)；晶體結(jié)構(gòu)；物理性質(zhì)；熱力學(xué)性質(zhì)
disordered hcp TixAl(1-x) alloy
（National Key Laboratory for Powder Metallurgy,
Department of Materials Science and Engineering,
Central South University, Changsha 410083, China）
Abstract:Based on the structure parameters and properties of characteristic atoms and characteristic crystal sequence, the monoatom control designing of hcp TixAl(1-x) serials alloy can be done through computation technique. Electronic structure and crystal structure parameters, physical and thermodynamic properties can be calculated. These information can be put into the computer to supple the basic data for designing, preparation and application of complex alloys.
Key words: Ti-Al serials alloy; electronic structure; crystal structure; physical property; thermodynamic property
