Energetics of melting of Yb2O3 and Lu2O3 from drop and catch calorimetry and first principles computations
Energetics of melting of Yb2O3 and Lu2O3 from drop and catch calorimetry and first principles computations
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DOI：
10.1016/j.jct.2019.01.008
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发表时间：
2019-05-01
影响因子：
2.6
通讯作者：
Navrotsky, Alexandra
中科院分区：
文献类型：
--
作者：
Fyhrie, Matthew;Hong, Qi-Jun;Navrotsky, Alexandra
采用DnC量热法和从头算分子动力学方法研究了Yb2O3 （T-fus 2707 +/- 20 K）和Lu2O3 （T-fus 2762 +/- 15 K）的熔解热力学。Yb2O3的熔合焓（102 +/- 10）kJ。mol(1)和Lu2O3 (125 +/- 10) kJ。mol(1)由激光在氩气中加热液体和固体样品的DnC实验中焓增量的步骤推导而来。通过AI MD计算得到Yb2O3和Lu2O3的熔合焓值分别为124 +/- 2 kJ/mol和124 +/- 3 kJ/mol。利用AI MD计算得到了固液相高温热容值和熔化时的体积变化。两种氧化物的熔化时体积变化计算值均小于1%，由于与先前实验结果存在差异，因此需要进行实验研究。实验结果表明，氧在液态Lu2O3中有大量溶解。(C) 2019 Elsevier Ltd.
The energetics of melting of Yb2O3 (T-fus 2707 +/- 20 K) and Lu2O3 (T-fus 2762 +/- 15 K) were studied experimentally by drop-and-catch (DnC) calorimetry and computationally by ab initio molecular dynamic (AI MD) techniques. Fusion enthalpies for Yb2O3 (102 +/- 10) kJ.mol( 1) and Lu2O3 (125 +/- 10) kJ.mol( 1) were derived from the steps in enthalpy increments from DnC experiments performed on liquid and solid samples laser heated in an argon flow. Fusion enthalpy values for Yb2O3 and Lu2O3 obtained from AI MD computations were 124 +/- 2 kJ/mol and 124 +/- 3 kJ/mol, respectively. High temperature heat capacity values for solid and liquid phases and volume change on melting were obtained from AI MD. Computed volume change on melting for both oxides is less than 1%, prompting an experimental investigation due to difference with prior experimental results. Experimental results indicate substantial dissolution of oxygen in liquid Lu2O3. (C) 2019 Elsevier Ltd.