固体异质结界面结构预测方法及AutoInterface程序实现

预测材料异质结的界面原子结构对于理解界面对性能的影响至关重要.目前,从理论上预测材料界面结构仍具有极大挑战,主要是缺乏普适有效的理论计算方法.本文介绍了本课题组在异质结界面结构预测方面取得的最新进展.结合马氏体相变唯象理论、图论和随机表面行走算法,提出了界面结构的一种有效预测方法,可以实现自动化的计算预测.通过GaP/TiO2半导体异质结等展示了该方法的有效性和在催化等领域的应用前景.     

缺口件多轴疲劳寿命预估新方法

局部应力应变法(LSSM)以危险点处的局部应力应变历程进行寿命评价,忽略了非比例附加强化及缺口附近应力梯度对疲劳损伤的影响.论文通过分析裂纹萌生面(临界面)上剪应力和正应力分布状态,提出一种计算缺口件多轴疲劳损伤影响区的数学计算方法,建立考虑法向正/剪应力梯度与非比例附加强化效应的寿命预估模型.首先,基于能量法和临界面理论,借助坐标变换原理将应变能密度最大的材料平面定义为临界面,建立确定裂纹萌生方向的计算方法.其次,以临界面上特定路径为积分方向,将缺口件三维问题转化为线性问题,简化计算过程.综合考虑峰值应力和等效应力场强对多轴疲劳寿命的贡献度,建立表征缺口件多轴疲劳损伤演化过程的损伤参量.最后,通过TC4合金和Q345钢多轴疲劳试验验证论文模型的可行性和精确度,并与LSSM法、FS模型、SWT模型进行对比分析.     

蜂窝夹层板撞击极限方程预测能力的提升

蜂窝夹层板撞击极限方程是空间碎片撞击航天器风险评估的关键技术,目前描述其预测能力的指标主要有总体、安全预测正确率和绝对、相对误差。基于131个蜂窝夹层板的实验数据,分别描述各个预测指标在方程系数空间的变化特征,并采用层次化思路进行方程预测指标提升的探讨。结果发现,进行方程优化时,预测概率型指标可精确优化,而预测误差型指标可快速优化;总体预测正确率作为首要预测指标可优先用于研究航天器的在轨防护特性,而安全预测正确率作为首要指标则可优先用于其设计安全性。

     

Comparison study of exchange-correlation functionals on prediction of ground states and structural properties

Despite significant advances in first-principles calculation methods, there is no single exchange-correlation functional which predicts the ground state of materials without an error yet. We investigated how accurately ground states of binary semiconductors are described using 16 exchange-correlation functionals (with or without van der Waals corrections). LDA, PBEsol, SCAN (with or without rVV10 correction), and PBE with D3 van der Waals correction (zero or Becke-Johnson damping) show good predicting power. The lattice constants of stable phases were slightly better described by SCAN, PBEsol, PBE+D3 (Becke-Johnson damping), and MS2. We also propose a set of functionals to double-check the stability of new materials based on the majority vote.     

Planar Tetracoordinate Silicon in Organic Molecules As Carbenoid-Type Amphoteric Centers: A Computational Study

Designing and synthesizing a stable compound with a planar tetracoordinate silicon (ptSi) center is a challenging goal for chemists. Here, a series of potential aromatic ptSi compounds composed of four conjugated rings shared by a centrally embedded Si atom are theoretically designed and computationally verified. Both Born–Oppenheimer molecular dynamics (BOMD) simulations and potential energy surface scannings verify the high stability and likely existence of these compounds, particularly Si-16-5555 (SiN₄C₈H₈) with 16 π electrons, under standard ambient temperature and pressure. Notably, the Hückel aromaticity rule, which works well for single rings, is inconsistent with the high stability of Si-16-5555 where the 16 p electrons are spread over four five-membered rings fused together. Bonding analyses show that the strong electron donation from the peripheral 12-membered conjugated ring with 16 π electrons to the vacant central atomic orbital Si 3p_z leads to the stabilization for both the ptSi coordination and planar aromaticity. The partial occupation of Si 3p_z results in the peculiar carbenoid-type behaviors for the amphoteric center. By modulating the electron density on the ring with substituent groups, we can regulate the nucleophilic and electrophilic properties of the central Si.     

应用特征波段和反射变形差的方法进行土壤属性估算

传统的土壤分析是昂贵的、费时的并且可能带来环境污染问题。应用近红外光谱分析技术测定土壤参数具有快速、花费少和非破坏性的特点。利用GPS野外定位,在江西省的红壤站、鄱阳湖站和千烟州站周边共取得41个耕层(0～20 cm)土壤样品。通过对土壤样品高光谱反射率的室内分析测定,研究了土壤在紫外/可见光/近红外波段光谱的反射特性。研究的目的是应用波谱反射建立一个新的研究方法来估算土壤属性含量值。随后应用多元线性逐步回归方法对反射光谱数据进行分析,“B22+H13”光谱数据作为自变量,土壤属性含量作为因变量,建立了土壤属性含量的高光谱预测模型, 并对模型的稳定性和预测能力进行了检验。结果是土壤的pH、有机碳、全氮、全磷、阳离子代换量和碱解氮的相关系数都达到了0.80,而TK、速效磷、速效钾的相关系数在0.68左右。结果表明,应用此方法估算一些土壤属性含量是可行的。     

自适应光学系统变形镜控制电压预测

在校正大气湍流畸变波前相差的自适应光学系统中,利用基于Levenberg-Marquardt学习算法的非线性反向传播神经网络技术（LMBP）对变形镜控制电压进行预测。以对受横向风影响的大气湍流畸变波前斜率数据为研究对象,通过数值仿真方法,研究了基于LMBP算法的自适应光学系统变形镜电压非线性预测控制算法。通过实验发现,预测电压和变形镜实际控制电压拟合效果良好。讨论了回溯帧数对预测效果的影响,并与基于递推最小二乘（RLS）算法的线性预测算法进行比较。对比结果表明,基于LMBP算法的非线性电压预测方法比基于递推最小二乘法的线性电压预测方法能更有效地降低系统由伺服延迟引起的误差。

     

Analysis of ES hazards in overfilling protection gauge

Gauging operations can cause electrostatic ignition in road tankers during filling operations involving flammable liquids. For this reason, gauging from above the liquid surface should not be carried out in a road tanker containing a flammable atmosphere when hazardous conditions are present.Introduction of an overfilling sensor to automatically stop the filling in case of deviation can be a safety measure to prevent overfilling of the road tanker and the generation of a rather big flammable pool.Nevertheless, this situation generates a conflict of interest with the formerly described safety measure of preventing a charged liquid to approach a counter-electrode in presence of a explosive atmosphere.This situation has been assessed in detail by using a simulation program. It was clear that the gauge could lead to an ignition already when the liquid approached the edge of the gauge. A new design was defined to prevent such hazard.