氧气加压反应器中碳氧反应研究

从热力学和动力学方面探索了氧气加压反应器中炼钢能加速脱碳和升温的原因。     

硅酸锆分子振动模及其高温原位Raman光谱

用密度泛函理论对硅酸锆常温下的振动模进行模拟计算,并与实测的Raman和红外光谱进行了对比,解释了各振动模的归属.对硅酸锆晶体在升温过程中的Raman光谱的变化进行了研究.结果表明:随着温度上升,内振动模的红移明显,υ3(SiO4)伸缩振动模(B1g)红移最大,波数从常温时的1 006 cm-1红移至1 823 K时的937 cm-1.各振动模不断展宽且相对强度减弱,表明硅酸锆在升温过程中逐渐无序化,但[SiO4]四面体并没有聚合.升温过程中硅酸锆分解成ZrO2和SiO2.     

Bi在Fe液中的溶解平衡及Ni,Mn的影响

用气液平衡法,在密封Mo反应室中研究了1873K下Fe液中Bi蒸气溶解平衡及第三组元Ni,Mn对其的影响,测定了1873K下Bi在Fe液中的溶解量(wt—%)为0.16。Ni,Mn增加Bi的溶解量,其活度相互作用系数为e_(Bi)~(Ni)=-0.20,e_(Bi)~(Mn)=-0.19。     

硅酸钙熔体局域结构的经典分子动力学模拟与结构热力学模型的比较(英文)

通过经典分子动力学模拟及一个新建的结构热力学模型计算获得了硅酸钙熔体的局域结构单元的全程分布。将这两种方法获得的5种SiO四面体的Qi分布进行比较,并与Raman光谱实验结果进行比较,结果吻合得非常好。这不仅给出了微结构单元在全成分范围内的全景分布,而且证明了我们的模型适合于针对光谱实验数据的后续热力学计算。与此同时,由不同歧化反应控制的5个成分区间也被精确划分。还从该结构热力学模型中首次获得了Qi之间的两种连接方式Qi-Ca-Qj和Qi-[Ob]-Qj的分布情况,并由此证明所有成分中都是以等价连接为主要的连接方式。     

冶金熔渣热力学性质的SReS模型

通过对正规溶液模型的修正，并引入ＣＡＬＰＨＡＤ技术，构成了物理意义明确和数学形式简洁的冶金熔渣正规（ＳＲｅＳ）模型，这上是ＳＥＬＦ－ＳＲｅＭ模型的一咎发展，应用ＳＲｅＳ模型对若干硅酸盐，两性化合物以及简单离子二元熔体的热力学性质进行了计算，所得结果比正规溶液模型能更好地符合实验事实 。     

镍基单晶高温合金DD100的显微组织和断裂分析

对ＤＤ１００单晶合金进行了显微组织分析，结果表明，ＤＤ１００单晶显微组织内存在弥散分布的岛状组织、边缘具有白色亮带的ｒ／ｒ’共晶和显微疏松孔洞；共晶边缘、岛状组织和显微疏松孔洞既是裂纹萌生比较有利的位置，也是裂纹易珩扩展的通道。     

Coordination properties and structural units distribution of QiT in calcium aluminosilicate melts from MD simulation

The distribution of Al(j) and the structural units distribution of QiT in calcium aluminosilicate melts were studied by means of molecular dynamics simulation. The results show that provided there exists lower-field strength cation relative to Al3 , such as alkaline and alkaline earth metals, Al will be four-coordinated but not six-coordinated. Meanwhile, if there exist a large number of higher-field strength cations such as Si4 and little lower-field strength cation, six-coordinated aluminum will be formed. The relation of structural units distribution of QiT with chemical composition shift was also extracted, showing that as Ca2 exists, the distributions of QiSi, QiAl or QiT have the similar changing trend with the variation of component. Because of high-temperature effect, the Al-tetrahedral units in melts are greatly active and unstable and there exist dynamic transforming equilibria of Al(3)→←Al(4) and Al(5)→←Al(4). The three-coordinated oxygen and charge-compensated bridging oxygen are proposed to explain phe-nomena of the negative charge redundancy of AlO4 and location of network modifier with charge-compensated func-tion in aluminosilicate melts.