乐山师范学院学报
樂山師範學院學報
악산사범학원학보
JOURNAL OF LESHAN TEACHERS COLLEGE
2015年
4期
30-33
,共4页
第一性原理%Fe%热力学%熔化温度
第一性原理%Fe%熱力學%鎔化溫度
제일성원리%Fe%열역학%용화온도
First Principle%Iron%Melting Temperature%Thermodynamics
用基于第一性原理的密度泛函理论（DFP）及其微扰理论（DFPT）方法，利用广义梯度近似（GGA）和TM赝势方法，优化计算金属铁的晶体结构与能量。计算过渡金属Fe的晶格几何与能量之间关系，讨论了Fe的固-液相变与晶格声子振动能量之间的内在联系。导出了0-200GPa下过渡金属铁的熔化温度Tm，计算结果与实验值符合较好。
用基于第一性原理的密度汎函理論（DFP）及其微擾理論（DFPT）方法，利用廣義梯度近似（GGA）和TM贗勢方法，優化計算金屬鐵的晶體結構與能量。計算過渡金屬Fe的晶格幾何與能量之間關繫，討論瞭Fe的固-液相變與晶格聲子振動能量之間的內在聯繫。導齣瞭0-200GPa下過渡金屬鐵的鎔化溫度Tm，計算結果與實驗值符閤較好。
용기우제일성원리적밀도범함이론（DFP）급기미우이론（DFPT）방법，이용엄의제도근사（GGA）화TM안세방법，우화계산금속철적정체결구여능량。계산과도금속Fe적정격궤하여능량지간관계，토론료Fe적고-액상변여정격성자진동능량지간적내재련계。도출료0-200GPa하과도금속철적용화온도Tm，계산결과여실험치부합교호。
Based on the first principles density functional theory (DFP) and the perturbation theory (DFPT)method,this paper takes advantage of the generalized gradient approximation (GGA) and TM potential method,optimizes computing the crystal structure and energy of iron. By calculating the relationship of transition metal Fe between lattice geometrical and energy,the inner link is been discussed between Fe solid-liquid phase change and the lattice phonon vibration energy. The melting temperature Tm of the transition metal iron under 0-200 GPa is acquired. The calculated results coincide well with the experimental values.
