Accurate description of the adsorption process of reactants on metal surfaces from theory is crucial for mechanistic understanding of activity and selectivity of metal catalysts, but it remains challengeable for the n...Accurate description of the adsorption process of reactants on metal surfaces from theory is crucial for mechanistic understanding of activity and selectivity of metal catalysts, but it remains challengeable for the nowadays first-principles theory due to the lack of proper exchange-correlation functional describing the distinct interactions involved. We studied here the potential energy surfaces of ethylene adsorption on Ag(111), Rh(111) and Ir(111) using density functional theory calculations and (meta)-GGA functional including PBE, BEEF-vdW, SCAN, and SCAN+rVV10. For ethylene adsorption on noble metal Ag(111), it is found that BEEF-vdW, SCAN and SCAN+rVV10 predict the presence of the physisorption states only. For Rh(111), both SCAN and SCAN+rVV10 find that there is a precursor physisorption state before the chemisorption state. In contrast, there is no precursor state found based on potential energy surfaces from BEEF-vdW and PBE. Whereas for Ir(111), BEEF-vdW predicts the existence of a rather shallow precursor physisorption state, in addition to the chemisorption state. Irrespective to the transition metals considered, we find that SCAN+rVV10 gives the strongest binding strength, followed by SCAN, and PBE/BEEF-vdW, accordingly. The present work highlights great dependence of potential energy surface of ethylene adsorption on transition metal surfaces and exchange-correlation functionals.展开更多
Based on engineering reliability of large complex system and distinct characteristic of soft system, some new conception and theory on the medium elements and the associated system are created. At the same time, the r...Based on engineering reliability of large complex system and distinct characteristic of soft system, some new conception and theory on the medium elements and the associated system are created. At the same time, the reliability logic model of associated system is provided. In this paper, through the field investigation of the trial operation, the engineering reliability of the paste fill system in No 2 mine of Jinchuan Non ferrous Metallic Corporation is analyzed by using the theory of associated system.展开更多
文章评述了凝聚态物理从头计算(ab initio calculation)的一些最新进展.分8个问题进行了介绍,它们是:(1)静态密度泛函发展的两种思路;(2)固体的泛函:晶格常数的准确确定;(3)动态(含时)密度泛函及动态密度矩阵泛函;(4)半导体电子结构的计...文章评述了凝聚态物理从头计算(ab initio calculation)的一些最新进展.分8个问题进行了介绍,它们是:(1)静态密度泛函发展的两种思路;(2)固体的泛函:晶格常数的准确确定;(3)动态(含时)密度泛函及动态密度矩阵泛函;(4)半导体电子结构的计算:带隙和带序;(5)f电子和强关联金属;(6)莫特(Mott)绝缘体;(7)非共价(弱)相互作用;(8)以波函数为基础的研究.此外,文章还提供了一些相关的背景知识.展开更多
In this paper, we review recent progress in the understanding of a novel dislocation mechanism, named correlated necklace dislocations(CNDs), activated in highly oriented nanotwinned(NT) metals under monotonic and cyc...In this paper, we review recent progress in the understanding of a novel dislocation mechanism, named correlated necklace dislocations(CNDs), activated in highly oriented nanotwinned(NT) metals under monotonic and cyclic loading applied parallel to the twin boundaries(TBs). This mechanism was initially revealed to be responsible for the continuous strengthening behavior of NT metals when the TB spacing(λ) is reduced to around 1 nm. It was later found that the presence of a crack-like defect could trigger the operation of CNDs at much larger TB spacings. Most recently, atomistic modeling and experiments demonstrated a history-independent and stable cyclic response of highly oriented NT metals governed by CNDs formed in the NT structure under cyclic loading. CNDs move along the twin planes without directional lattice slip resistance, thus contributing to a symmetric cyclic response of the NT structure regardless of pre-strains imposed on the sample before cyclic loading. We conclude with potential research directions in the investigation of this unique deformation mechanism in highly oriented NT metals.展开更多
基金supported by the National Key R&D Program of China (No.2017YFB0602205 and No.2018YFA0208603)the National Natural Science Foundation of China (No.91645202)the Chinese Academy of Sciences (No.QYZDJ-SSW-SLH054)
文摘Accurate description of the adsorption process of reactants on metal surfaces from theory is crucial for mechanistic understanding of activity and selectivity of metal catalysts, but it remains challengeable for the nowadays first-principles theory due to the lack of proper exchange-correlation functional describing the distinct interactions involved. We studied here the potential energy surfaces of ethylene adsorption on Ag(111), Rh(111) and Ir(111) using density functional theory calculations and (meta)-GGA functional including PBE, BEEF-vdW, SCAN, and SCAN+rVV10. For ethylene adsorption on noble metal Ag(111), it is found that BEEF-vdW, SCAN and SCAN+rVV10 predict the presence of the physisorption states only. For Rh(111), both SCAN and SCAN+rVV10 find that there is a precursor physisorption state before the chemisorption state. In contrast, there is no precursor state found based on potential energy surfaces from BEEF-vdW and PBE. Whereas for Ir(111), BEEF-vdW predicts the existence of a rather shallow precursor physisorption state, in addition to the chemisorption state. Irrespective to the transition metals considered, we find that SCAN+rVV10 gives the strongest binding strength, followed by SCAN, and PBE/BEEF-vdW, accordingly. The present work highlights great dependence of potential energy surface of ethylene adsorption on transition metal surfaces and exchange-correlation functionals.
文摘Based on engineering reliability of large complex system and distinct characteristic of soft system, some new conception and theory on the medium elements and the associated system are created. At the same time, the reliability logic model of associated system is provided. In this paper, through the field investigation of the trial operation, the engineering reliability of the paste fill system in No 2 mine of Jinchuan Non ferrous Metallic Corporation is analyzed by using the theory of associated system.
文摘文章评述了凝聚态物理从头计算(ab initio calculation)的一些最新进展.分8个问题进行了介绍,它们是:(1)静态密度泛函发展的两种思路;(2)固体的泛函:晶格常数的准确确定;(3)动态(含时)密度泛函及动态密度矩阵泛函;(4)半导体电子结构的计算:带隙和带序;(5)f电子和强关联金属;(6)莫特(Mott)绝缘体;(7)非共价(弱)相互作用;(8)以波函数为基础的研究.此外,文章还提供了一些相关的背景知识.
基金Project supported by the National Natural Science Foundation of China(No.11902289)the Hundred Talents Program of Zhejiang University,China。
文摘In this paper, we review recent progress in the understanding of a novel dislocation mechanism, named correlated necklace dislocations(CNDs), activated in highly oriented nanotwinned(NT) metals under monotonic and cyclic loading applied parallel to the twin boundaries(TBs). This mechanism was initially revealed to be responsible for the continuous strengthening behavior of NT metals when the TB spacing(λ) is reduced to around 1 nm. It was later found that the presence of a crack-like defect could trigger the operation of CNDs at much larger TB spacings. Most recently, atomistic modeling and experiments demonstrated a history-independent and stable cyclic response of highly oriented NT metals governed by CNDs formed in the NT structure under cyclic loading. CNDs move along the twin planes without directional lattice slip resistance, thus contributing to a symmetric cyclic response of the NT structure regardless of pre-strains imposed on the sample before cyclic loading. We conclude with potential research directions in the investigation of this unique deformation mechanism in highly oriented NT metals.
