( 1. 中南大學(xué) 化學(xué)化工學(xué)院， 長沙 410083;
2. 中南大學(xué) 材料科學(xué)與工程學(xué)院， 長沙 410083)
摘 要: 依據(jù)純金屬單原子理論(OA)確定了面心立方結(jié)構(gòu)(fcc)金屬Pd的原子狀態(tài)為［Kr］ (4dn)5.98(4dc)2.23(5sc)1.56(5sf)0.23， 并對Pd的密排六方結(jié)構(gòu)(hcp)和體心立方結(jié)構(gòu)(bcc)初態(tài)特征晶體及初態(tài)液體的原子狀態(tài)進(jìn)行了研究， 并在此基礎(chǔ)上解釋了金屬Pd的原子狀態(tài)與晶體結(jié)構(gòu)的關(guān)系， 并通過計算得到了fcc-Pd的勢能曲線及體彈性模量、 線熱膨脹系數(shù)、 比熱容和Gibbs自由能等熱力學(xué)性質(zhì)隨溫度變化的曲線， 這些性質(zhì)的理論值與實(shí)驗(yàn)值符合較好。
關(guān)鍵字: 金屬Pd； 原子狀態(tài)； 晶體結(jié)構(gòu)
Pd metal
（ 1. School of Chemistry and Chemical Engineering, Central South University,
Changsha 410083, China;
2. School of Materials Science and Engineering, Central South University,
Changsha 410083, China）
Abstract: The atomic state of pure Pd metal with fcc structure is ［Kr］ (4dn)5.98(4dc)2.23(5sc)1.56(5sf)0.23 based on the one-atom theory(OA). The atomic states of this metal with hcp and bcc structures and liquid state were also studied. According to its atomic states, the relationship between the atomic states and crystalline structure was explained qualitatively. The potential curve and change curves of thermodynamic properties, such as bulk modulus， linear thermal expansion coefficient, specific thermal capacity and Gibbs free energy, with temperature of fcc-Pd were calculated quantitatively. The theoretical results agree with experimental values.
Key words: Pd metal; atomic states; crystalline structure
