MnO-SiO2二元系SELF-SReM模型及应用

介绍了用于计算MnO-SiO2二元均相系中组元活度的高阶亚正规溶液(SELF-SReM)模型.成功地引入了贝叶斯统计法来估计该模型参数,并对其结果进行相关性和显著性分析,证明了估计结果的可靠性.用该模型计算了MnO-SiO2二元系各组元的活度,计算结果与他人的研究结果较一致,并用该模型控制Si-Mn合金脱氧的氧浓度及夹杂物成分,计算结果对脱氧氧浓度及夹杂物控制有一定的指导意义.     

连续升温过程中γ-Fe→δ-Fe→液态Fe相变的分子动力学模拟

采用所构建的长程F-S势函数,对连续升温过程中γ-Fe→δ-Fe→液态Fe的相变过程进行了分子动力学(MD)模拟。结果表明,计算得到的γ-Fe,δ-Fe以及液态Fe的微观结构(径向分布函数、配位数)和宏观物性(密度)都能与实验结果吻合很好,但相变温度点与实验值的偏差较大,推测是由过快升温速度造成的过热度过高所致,从微观结构、瞬态能量及密度的分析出发,讨论了固态相变(γ-Fe→δ-Fe)和固-液相变(δ-Fe→液态Fe)的具体过程,其中,固态相变主要形成于晶格扭曲和滑移,而固-液相变即熔化过程起始于固体岛颗粒的边缘,并逐渐向其中心扩散,在相变演化过程中,通过瞬态能量和密度的起伏观察到明显的孕育过程。     

铝硅酸盐矿物的Raman振动特征解析

分别测定了蓝晶石、红柱石和夕线石3种铝硅酸盐天然矿物晶体的Raman光谱,并利用Materials Studio3.0软件计算3种矿物的Raman振动频率,分析其简正振动模式,确定了三种矿物特征谱峰的归属,解析了铝对铝硅酸盐Raman光谱振动特征的影响.结果表明:随着四配位铝的增加(从蓝晶石、红柱石到夕线石),800～1 200 cm-1波数区间内谱峰频率降低,该区间的谱峰归属于Si-Onb间非桥氧对称伸缩振动;700～800 cm-1区间内出现的谱峰归属于Al-Onb间非桥氧的对称伸缩振动.当铝全部为六配位时,会引起800～1 200 cm-1区间内的谱峰向高频方向迁移.这为进一步利用Raman光谱来研究硅酸盐玻璃和熔体结构中铝的作用提供了重要依据.     

感应钢包炉的电磁特性与结构优化

感应钢包炉是国外新发展的二次精炼与加热设备，具有高效低耗、无污染等优点。在电磁场与包壳结构数值分析的基础上，探讨了感应钢包炉熔炼过程的电磁特性，依此提出了改进的感应钢包炉包壳结构。模拟显示，新的包壳结构可使钢包炉的电热效率提高８％～１０％，使钢包炉的总能耗降低５％，且包壳的分瓣数可控制在４～８，有利于提高包壳的力学性能和钢包炉运行的安全性     

金属净化技术的一种革命性方法——电磁净化法

对目前冶金过程中的新技术———电磁净化技术的原理及发展现状进行了综述对当前的各种电磁净化方案进行了对比分析，指出了交变电磁场和超强磁场是该技术深入发展的方向     

Separation of inclusions from liquid metal contained in a triangle/square pipe by travelling magnetic field

1　ＩＮＴＲＯＤＵＣＴＩＯＮＧｅｎｅｒａｌｌｙｔｈｅｒｅｆｉｎｅｄｍｅｔａｌｓｃｏｎｔａｉｎａｌａｒｇｅａｍｏｕｎｔｏｆｎｏｎ ｍｅｔａｌｌｉｃｉｎｃｌｕｓｉｏｎｓｔｈａｔｃｏｍｅｆｒｏｍｔｈｅｒａｗｍａｔｅｒｉａｌｓｏｒａｒｉｓｅｆｒｏｍｅｖｅｒｙｓｔｅｐｏｆｔｈｅｍｅｔａｌ ｍａｋｉｎｇｐｒｏｃｅｓｓｅｓ[1] .Ｔｈｅｓｉｚｅｏｆｔｈｅｉｎｃｌｕｓｉｏｎｉｓｕｓｕ ａｌｌｙｓｍａｌｌ,ａｎｄｓｏｍｅｔｉｍｅｓｉｔｓｄｅｎｓｉｔｙｉｓｃｌｏｓｅｔｏｔｈａｔｏｆｔｈｅｌｉｑｕｉｄｍｅｔａｌ.Ａｎｅｗｔｅ…     

A study on the bonding structure of CaO-SiO_2 slag by means of molecular dynamics simulation

The investigation results of the bonding structure of CaO-SiO_2 slag by means of molecular dynamics simulation are presented. The characteristics of partial radial distribution function g_(ij) (r) are in good agreement with the measurement of X-ray diffraction, and the variation of Q_n with different SiO_4 tefrahedra following the change of X_(CaO) is consistent with the results of Raman spectroscopy. The partial vibrational density of states F_(Si)(ω) shows that two bands appear in the range of 636-737 cm~(-1) and 800-1200 cm~(-1) respectively which are also consistent with Raman spectroscopy.     

Coordination and bond properties of Al and Si ions in system of Al_2O_3-SiO_2 melts

1　ＩＮＴＲＯＤＵＣＴＩＯＮＴｈｅｐｒｏｐｅｒｔｉｅｓｏｆｂｉｎａｒｙｓｌａｇｓｙｓｔｅｍｏｆＡｌ2 Ｏ3 ＳｉＯ2 ａｒｅｂａｓｉｃｂａｃｋｇｒｏｕｎｄｋｎｏｗｌｅｄｇｅｆｏｒｍｅｔａｌｌｕｒ ｇｉｓｔ .Ｂｕｔｕｐｔｏｎｏｗ ,ｔｈｅｍｏｓｔｍａｊｏｒｉｔｙｏｆｋｎｏｗｌｅｄｇｅａｂｏｕｔｓｌａｇｉｓｓｔｉｌｌｂａｓｅｄｏｎｅｘｐｅｒｉｅｎｃｅ .Ｉｎｏｒｄｅｒｔｏｓｙｓｔｅｍｉｚｅａｎｄｔｈｅｏｒｉｚｅｔｈｅｋｎｏｗｌｅｄｇｅｏｆｐｒｏｐｅｒｔｉｅｓｏｆｓｌａｇ ,ｃｏｍｐｌｅｔｅａｎｄｆｕｒｔｈｅｒｕ…     

铁粉烧结圆环开式热锻综合试验研究

采用烧结圆环开式热锻试验方法,综合考察了中碳合金钢粉烧结材料热锻过程的摩擦因子、断裂应变极限和致密情况。提出了一种烧结－喷丸、－热锻新工艺、用以有效提高材料的断裂应变极限和锻后材料的表面密度。     

Microprobe of structure of crystal/liquid interface boundary layers

The molecular structures and its evolutive regularities within the boundary layers in the crystal growth of KDP and DKDP have been studied in real time by using holography and Raman mi-croprobe. The experiments show that the molecular structure of mother solution within the boundary layers is distinctly different from that of the solutions alone. In this paper, the effects of cations within the boundary layers on the structure of solution are considered. Within the characteristic boundary layers, the effects of cations cause the changes in O-P-O bond angle, electronic density redistribution of the phosphate groups, and significant changes in the bond intensity, thus leading to the breaking of partial hydrogen bonds of the phosphate associations, the readjustment of geometry of anionic phosphate groups and desolvation, and the forming of the smectic ordering structure of the anions-cations. Finally, the crystallization unit of anion-cation should be formed at the proximate interface.