scholarly journals Recent Advances in Copper Polycrystal Film’s Grain Boundaries Behavior and Its Influence in Properties with Molecular Dynamic Simulation

2021 ◽  
Vol 2133 (1) ◽  
pp. 012012
Author(s):  
Tong Lei
Keyword(s):  
Grain Boundaries ◽  
Molecular Dynamic ◽  
Md Simulation ◽  
Incident Angle ◽  
Failure Process ◽  
Great Influence ◽  
Working Environment ◽  
Film Material ◽  
Good Resistance ◽  
Extraction Algorithm

Abstract Abstract.Copper polycrystal film(CPF) is accepted as a promising material for electroplated film in semiconductor devices for its outstanding conductivity and ductility as well as the good resistance to elector-migration. However, the film material attains a rapid failure in the working environment, and hence the failure mechanism and the fabrication methods require more exploration. In previous studies, it is convinced that grain boundaries(GBs) movement and its interaction with twining boundaries(TBs) and dislocations have a great influence on the failure process. In this study, the applications of Molecular Dynamic(MD) Simulation in the research of CPF have been introduced. The GBs behaviour including deformation of the GBs and the interaction between GBs and TBs that is observed by dislocation extraction algorithm(DXA) has been summarized, and its relation to the properties such as yield strength and the roughness of growth has been discussed. And the best condition to construct a CPF with magnetron sputtering method is concluded to have substrates in 700K as well as low misorientation with grains under incident atoms of large enough kinetic energy and vertical incident angle.

Theoretical Analysis on Thermal Shock Resistance of Refractories

2014 ◽  
Vol 1061-1062 ◽  
pp. 145-150
Author(s):  
Tian Fei Ma ◽  
Xin Fu Wang ◽  
Liang Zhao
Keyword(s):  
Thermal Shock ◽  
Thermal Shock Resistance ◽  
Failure Process ◽  
Working Environment ◽  
Harsh Environment ◽  
Good Resistance ◽  
Ceramic Bond ◽  
Fracture Theory ◽  
Shock Resistance ◽  
Damage Theory

So far, thermal shock theories have not been well verified in refractories. This paper compared hypothesis and failure mechanism of two typical thermal shock theories, analyzed the applications of two typical theories in refractories from working environment, failure process and microstructure differences. And thinks that the critical stress fracture theory is suitable for nearly ideal brittle refractory with ceramic bond and used in thermal shock extremely harsh environment; thermal shock damage theory suites to evaluate multiple loops thermal shock. Analyzed the factors influencing the thermal shock parameters, and discussed Ways to improve the thermal shock resistance of refractories from destructive force and resistive force of refractories. Conclusions are that choosing small swelling expansion rate and high thermal conductivity material, reducing the micro stress concentration and adding flexible phase, these three methods can be used to make refractories with good resistance to thermal shock.

Structure prediction of SPAK C-terminal domain and analysis of its binding to RFXV/I motifs by homology modelling, docking, and molecular dynamics simulation studies

2020 ◽  
Vol 16 ◽  
Author(s):  
Mubarak A. Alamri ◽  
Ahmed D. Alafnan ◽  
Obaid Afzal ◽  
Alhumaidi B. Alabbas ◽  
Safar M. Alqahtani
Keyword(s):  
Molecular Dynamic ◽  
Dynamic Stability ◽  
Md Simulation ◽  
Homology Modelling ◽  
Antihypertensive Agents ◽  
Structure And Function ◽  
Dynamics Simulation ◽  
Dimensional Structure ◽  
Terminal Domain ◽  
And Function

Background: The STE20/SPS1-related proline/alanine-rich kinase (SPAK) is a component of WNKSPAK/OSR1 signaling pathway that plays an essential role in blood pressure regulation. The function of SPAK is mediated by its highly conserved C-terminal domain (CTD) that interacts with RFXV/I motifs of upstream activators, WNK kinases, and downstream substrate, cation-chloride cotransporters. Objective: To determine and validate the three-dimensional structure of the CTD of SPAK and to study and analyze its interaction with the RFXV/I motifs. Methods: A homology model of SPAK CTD was generated and validated through multiple approaches. The model was based on utilizing the OSR1 protein kinase as a template. This model was subjected to 100 ns molecular dynamic (MD) simulation to evaluate its dynamic stability. The final equilibrated model was used to dock the RFQV-peptide derived from WNK4 into the primary pocket that was determined based on the homology sequence between human SPAK and OSR1 CTDs. The mechanism of interaction, conformational rearrangement and dynamic stability of the binding of RFQV-peptide to SPAK CTD were characterized by molecular docking and molecular dynamic simulation. Results: The MD simulation suggested that the binding of RFQV induces a large conformational change due to the distribution of salt bridge within the loop regions. These results may help in understanding the relation between the structure and function of SPAK CTD and to support drug design of potential SPAK kinase inhibitors as antihypertensive agents. Conclusion: This study provides deep insight into SPAK CTD structure and function relationship.

scholarly journals An Overview of Molecular Dynamic Simulation for Corrosion Inhibition of Ferrous Metals

Metals ◽  
2020 ◽  
Vol 11 (1) ◽  
pp. 46
Author(s):  
Nur Izzah Nabilah Haris ◽  
Shafreeza Sobri ◽  
Yus Aniza Yusof ◽  
Nur Kartinee Kassim
Keyword(s):  
Molecular Dynamic ◽  
Corrosion Inhibition ◽  
High Performance ◽  
Md Simulation ◽  
Ferrous Metal ◽  
Working Mechanism ◽  
Inhibitor Molecule ◽  
As Adsorption ◽  
Inhibition Studies ◽  
Selection Of

Molecular dynamics (MD) simulation is a powerful tool to study the molecular level working mechanism of corrosion inhibitors in mitigating corrosion. In the past decades, MD simulation has emerged as an instrument to investigate the interactions at the interface between the inhibitor molecule and the metal surface. Combined with experimental measurement, theoretical examination from MD simulation delivers useful information on the adsorption ability and orientation of the molecule on the surface. It relates the microscopic characteristics to the macroscopic properties which enables researchers to develop high performance inhibitors. Although there has been vast growth in the number of studies that use molecular dynamic evaluation, there is still lack of comprehensive review specifically for corrosion inhibition of organic inhibitors on ferrous metal in acidic solution. Much uncertainty still exists on the approaches and steps in performing MD simulation for corrosion system. This paper reviews the basic principle of MD simulation along with methods, selection of parameters, expected result such as adsorption energy, binding energy and inhibitor orientation, and recent publications in corrosion inhibition studies.

Impact Dynamics Analysis of Shed Tunnel Structure Hit by Collapse Rock-Fall

2011 ◽  
Vol 99-100 ◽  
pp. 1023-1026 ◽  
Author(s):  
Lu Yang ◽  
Shi Min Li ◽  
Dai Heng Chen ◽  
Zhi Min Wu
Keyword(s):  
Contact Force ◽  
Impact Energy ◽  
Incident Angle ◽  
Great Influence ◽  
Rock Fall ◽  
Tunnel Structure ◽  
Protective Structure ◽  
Additional Energy ◽  
Finite Element Software ◽  
The Impact

This paper bases on the prototype of the actual shed tunnel structure, study on contact force, displacement, damage, energy of shed tunnel under impact of rock-fall. By ABAQUS finite element software to simulate the process of roll-fall impact knowable: Rock-fall at different speeds and incident angle shocks on shed tunnel has great influence to concrete protective structure of contact force and displacement; Concrete protective structure damage the worst hit area of occurred with roll-fall contact area, the second is inclined leg column top and in connection with the pillars of the beam damage is also very serious, In practical projects first should pay attention to strengthen the intensity of the pillars with beam joints and prevent damage; From the angle of energy we can see that shed tunnel is mainly through the concrete protective structure to absorb and consumption impact energy, soil cushion absorption and consumption impact energy is very limited, to alleviate the impact of concrete protective layer rolling damage, and suggestions in shed tunnel bearing place additional energy shock absorber to increases protection structure system soft degrees under the condition of minimize the shed tunnel weight, achieve the purpose of decrease shock energy.

Influence of Drill Wear to Local Plastic Deformation in the Wall of Drilling Hole

2014 ◽  
Vol 606 ◽  
pp. 77-80 ◽  
Author(s):  
Maroš Martinkovič ◽  
Peter Pokorný ◽  
Petra Bodišová
Keyword(s):  
Mechanical Properties ◽  
Plastic Deformation ◽  
Grain Boundaries ◽  
Great Influence ◽  
Machining Process ◽  
Axial Component ◽  
Local Plastic ◽  
Work Surface ◽  
Structure Changes ◽  
Local Plastic Deformation

Final properties of plastic deformed parts of workpieces are affected by production technological processes. Therefore it is needful to know detailed structure changes of plastic deformed material caused by machining - grinding, drilling etc. Friction of tool to work surface caused one of three areas of plastic deformation in cutting zone. It has great influence to quality of work surface and local mechanical properties of surface layer of workpiece. Influence of drill wear to local plastic deformation in deformation zone around the surface of drilled holes was investigated. Two types of cutting tools were used: high speed steel drill IZAR HSSCO with diameter 6,0 mm surface hardened by boriding and the same one without boride layer. Standard cutting parameters were used. During the machining process, axial component of cutting force and torque were observed. The work piece was bulk from carbon steel Ck45 (1.0503). Wear of the tool was estimated as a wide of wear on tool flank. The local strain in analysed place of probes on their sections was obtained by stereological measurement of degree of grain boundaries orientation, which is proportional to grain boundaries deformation degree. Estimation of grain boundary orientation degree leads to determination of local plastic deformation in arbitrary place of workpiece. These results lead to detailed analysis of material structure changes caused by drilling from which local mechanical properties result.

Elasto-Plastic Cellular Automaton Simulation of Fracturing Process in Single Pre-Fractured Rocks under Uniaxial Compression

2010 ◽  
Vol 34-35 ◽  
pp. 383-386 ◽  
Author(s):  
Hua Yan Yao ◽  
Peng Zhi Pan
Keyword(s):  
Cellular Automaton ◽  
Uniaxial Compression ◽  
Failure Modes ◽  
Fractured Rock ◽  
Failure Process ◽  
Great Influence ◽  
Rock Fracturing ◽  
Rock Heterogeneity ◽  
Fracturing Process ◽  
Rock Specimens

Rock is a natural heterogeneous material and presents complicated behaviors in the fracturing process. It is prevail to study the basic failure mechanism of rocks via numerical simulation. Based on the elasto-plastic cellular automaton (EPCA) model, this paper simulates single pre-fractured rock fracturing process with consideration of rock heterogeneity on the meso-scale. In this model, the Weibull’s distribution, which characterizes heterogeneity with the homogeneous index m and the random seed parameter s, is adopted to describe the distribution of mechanical parameters of rock specimens such as cohesive strength, Young’s modulus, etc. Pre-existing crack rock specimens with different homogeneous index or the different random seed are simulated by EPCA under uniaxial compression. Numerical results show that heterogeneity has great influence on pre-fractured rock failure process, final failure modes, and the uniaxial compressive strength.

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