Tight-binding potential combined with a simulated annealing method is used to study the generalized stacking fault structure and energy of gold. The potential is chosen to fit band structures and total energies from a set of first-principles calculations (Phys. Rev. B54, 4519 (1996)). It is found that the relaxed stacking fault energy (SFE) and anti-SFE are equal to 46 and 102 mJ/m², respectively, and in good agreement with the first principles calculations and experiment. In addition, the potential predicts that the c/a of hcp-like stacking fault structure in Au is slightly smaller than the ideal one. / Singapore-MIT Alliance (SMA)

We studied terahertz radiation from InN in our paper. We set up " Terahertz Time-Domain Spectroscopy system" and investigate Terahertz emission from InN. We take our sample(InN) in the rotation stage and we rotate different angle to detect the THz intensity data and wave shape and also the mechanisms of THz wave emitted. We research the influence from different background carrier density, band gap, mobility and structure(Zb-InN, W-InN) of InN to produce Terahertz radiation. Finally, we dicuss the THz amplitude and shape influenced from the internal surface field effect, Photo Dember effect, stacking fault, c-plane and m-plane from InN.

The imminent emergence of the hydrogen fuel industry has resulted in an urgent mandate for very specific material testing. Although storage of pressurized hydrogen gas is both practical and attainable, demands for increasing storage pressures (currently around 70 MPa) continue to present unexpected material compatibility issues. It is imperative that materials commonly used in gaseous hydrogen service are properly tested for hydrogen embrittlement resistance. To assess material behavior in a pressurized hydrogen environment, procedures were designed to test materials for susceptibility to hydrogen embrittlement. Of particular interest to the field of high-pressure hydrogen in the automotive industry, austenitic stainless steels SUS 316 and 316L were used to validate the test programs. Tests were first performed in 25 MPa helium and hydrogen at room temperature and at -40°C. Tests in a 25 MPa hydrogen atmosphere caused embrittlement in SUS 316, but not in 316L. This indicated that alloys with higher stacking fault energies (316L) are more resistant to hydrogen embrittlement. Decreasing the test temperature caused slight embrittlement in 316L and significantly enhanced it in 316. Alternatively, a second set of specimens was immersed in 70 MPa hydrogen at 100°C until reaching a uniform concentration of absorbed hydrogen. Specimens were then loaded in tension to failure to determine if a bulk saturation of hydrogen provided a similar embrittling effect. Neither material succumbed to the effects of gaseous pre-charging, indicating that the embrittling mechanism requires a constant supply of hydrogen at the material surface rather than having bulk concentration of dissolved hydrogen. Permeation tests were also performed to ensure that hydrogen penetrated the samples and to develop material specific permeation constants. To pave the way for future work, prototype equipment was constructed allowing tensile or fatigue tests to be performed at much higher hydrogen pressures. To determine the effect of pressure on hydrogen embrittlement, additional tests can be performed in hydrogen pressures up to 85 MPa hydrogen. The equipment will also allow for cyclic loading of notched tensile or compact tension specimens for fatigue studies.

The imminent emergence of the hydrogen fuel industry has resulted in an urgent mandate for very specific material testing. Although storage of pressurized hydrogen gas is both practical and attainable, demands for increasing storage pressures (currently around 70 MPa) continue to present unexpected material compatibility issues. It is imperative that materials commonly used in gaseous hydrogen service are properly tested for hydrogen embrittlement resistance. To assess material behavior in a pressurized hydrogen environment, procedures were designed to test materials for susceptibility to hydrogen embrittlement. Of particular interest to the field of high-pressure hydrogen in the automotive industry, austenitic stainless steels SUS 316 and 316L were used to validate the test programs. Tests were first performed in 25 MPa helium and hydrogen at room temperature and at -40°C. Tests in a 25 MPa hydrogen atmosphere caused embrittlement in SUS 316, but not in 316L. This indicated that alloys with higher stacking fault energies (316L) are more resistant to hydrogen embrittlement. Decreasing the test temperature caused slight embrittlement in 316L and significantly enhanced it in 316. Alternatively, a second set of specimens was immersed in 70 MPa hydrogen at 100°C until reaching a uniform concentration of absorbed hydrogen. Specimens were then loaded in tension to failure to determine if a bulk saturation of hydrogen provided a similar embrittling effect. Neither material succumbed to the effects of gaseous pre-charging, indicating that the embrittling mechanism requires a constant supply of hydrogen at the material surface rather than having bulk concentration of dissolved hydrogen. Permeation tests were also performed to ensure that hydrogen penetrated the samples and to develop material specific permeation constants. To pave the way for future work, prototype equipment was constructed allowing tensile or fatigue tests to be performed at much higher hydrogen pressures. To determine the effect of pressure on hydrogen embrittlement, additional tests can be performed in hydrogen pressures up to 85 MPa hydrogen. The equipment will also allow for cyclic loading of notched tensile or compact tension specimens for fatigue studies.

The imminent emergence of the hydrogen fuel industry has resulted in an urgent mandate for very specific material testing. Although storage of pressurized hydrogen gas is both practical and attainable, demands for increasing storage pressures (currently around 70 MPa) continue to present unexpected material compatibility issues. It is imperative that materials commonly used in gaseous hydrogen service are properly tested for hydrogen embrittlement resistance. To assess material behavior in a pressurized hydrogen environment, procedures were designed to test materials for susceptibility to hydrogen embrittlement. Of particular interest to the field of high-pressure hydrogen in the automotive industry, austenitic stainless steels SUS 316 and 316L were used to validate the test programs. Tests were first performed in 25 MPa helium and hydrogen at room temperature and at -40°C. Tests in a 25 MPa hydrogen atmosphere caused embrittlement in SUS 316, but not in 316L. This indicated that alloys with higher stacking fault energies (316L) are more resistant to hydrogen embrittlement. Decreasing the test temperature caused slight embrittlement in 316L and significantly enhanced it in 316. Alternatively, a second set of specimens was immersed in 70 MPa hydrogen at 100°C until reaching a uniform concentration of absorbed hydrogen. Specimens were then loaded in tension to failure to determine if a bulk saturation of hydrogen provided a similar embrittling effect. Neither material succumbed to the effects of gaseous pre-charging, indicating that the embrittling mechanism requires a constant supply of hydrogen at the material surface rather than having bulk concentration of dissolved hydrogen. Permeation tests were also performed to ensure that hydrogen penetrated the samples and to develop material specific permeation constants. To pave the way for future work, prototype equipment was constructed allowing tensile or fatigue tests to be performed at much higher hydrogen pressures. To determine the effect of pressure on hydrogen embrittlement, additional tests can be performed in hydrogen pressures up to 85 MPa hydrogen. The equipment will also allow for cyclic loading of notched tensile or compact tension specimens for fatigue studies. / Applied Science, Faculty of / Materials Engineering, Department of / Graduate

No description available.

Global increase in energy consumption and global warming require more energy production but less CO2emission. Increase in efficiency of energy production is an effective way for this purpose. This can be reached by increasing boiler temperature and pressure in a biomass power plant. By increasing material temperature 50°C, the efficiency in biomass power plants can be increased significantly and the CO2emission can be greatly reduced. However, the materials used for future biomass power plants with higher temperature require improved properties. Austenitic stainless steels are used in most biomass power plants. In austenitic stainless steels a phenomenon called dynamic strain aging (DSA), can occur in the operating temperature range for biomass power plants. DSA is an effect of interaction between moving dislocations and solute atoms and occurs during deformation at certain temperatures. An investigation of DSA influences on ductility in austenitic stainless steels and nickel base alloys have been done. Tensile tests at room temperature up to 700°C and scanning electron microscope investigations have been used. Tensile tests revealed that ductility increases with increased temperature for some materials when for others the ductility decreases. This is, probably due to formation of twins. Increased stacking fault energy (SFE) gives increased amount of twins and high nickel content gives a higher SFE. Deformation mechanisms observed in the microstructure are glide bands (or deformations band), twins, dislocation cells and shear bands. Damage due to DSA can probably be related to intersection between glide bands or twins, see figure 6 a). Broken particles and voids are damage mechanisms observed in the microstructure.

abstract: Commercially pure (CP) and extra low interstitial (ELI) grade Ti-alloys present excellent corrosion resistance, lightweight, and formability making them attractive materials for expanded use in transportation and medical applications. However, the strength and toughness of CP titanium are affected by relatively small variations in their impurity/solute content (IC), e.g., O, Al, and V. This increase in strength is due to the fact that the solute either increases the critical stress required for the prismatic slip systems ({10-10}<1-210>) or activates another slip system ((0001)<11-20>, {10-11}<11-20>). In particular, solute additions such as O can effectively strengthen the alloy but with an attendant loss in ductility by changing the behavior from wavy (cross slip) to planar nature. In order to understand the underlying behavior of strengthening by solutes, it is important to understand the atomic scale mechanism. This dissertation aims to address this knowledge gap through a synergistic combination of density functional theory (DFT) and molecular dynamics. Further, due to the long-range strain fields of the dislocations and the periodicity of the DFT simulation cells, it is difficult to apply ab initio simulations to study the dislocation core structure. To alleviate this issue we developed a multiscale quantum mechanics/molecular mechanics approach (QM/MM) to study the dislocation core. We use the developed QM/MM method to study the pipe diffusion along a prismatic edge dislocation core. Complementary to the atomistic simulations, the Semi-discrete Variational Peierls-Nabarro model (SVPN) was also used to analyze the dislocation core structure and mobility. The chemical interaction between the solute/impurity and the dislocation core is captured by the so-called generalized stacking fault energy (GSFE) surface which was determined from DFT-VASP calculations. By taking the chemical interaction into consideration the SVPN model can predict the dislocation core structure and mobility in the presence and absence of the solute/impurity and thus reveal the effect of impurity/solute on the softening/hardening behavior in alpha-Ti. Finally, to study the interaction of the dislocation core with other planar defects such as grain boundaries (GB), we develop an automated method to theoretically generate GBs in HCP type materials. / Dissertation/Thesis / Doctoral Dissertation Mechanical Engineering 2014

Austenitic stainless steels are primarily known for their exceptional corrosion resistance. They have the face centred cubic (FCC) structure which is stabilised by adding nickel to the Fe-Cr alloy. The Fe-Cr-Ni system can be further extended by adding other elements such as Mn, Mo, N, C, etc. in order to improve the properties. Since austenitic stainless steels are often used as structural materials, it is important to be able to predict their mechanical behaviour based on their composition, microstructure, magnetic state, etc. In this work, we investigate the plastic deformation behaviour of austenitic stainless steels by theoretical and experimental approaches. In FCC materials the stacking fault energy (SFE) plays an important role in the prediction of the deformation modes. Based on the magnitude of the SFE different deformation modes can be observed such as martensite formation, deformation twinning, dissociated or undissociated dislocation glide. All these features influence the behaviour differently, therefore it is desired to be able to predict their occurrence. Alloying and temperature have strong effect on the SFE and thus on the mechanical properties of the alloys. Several models based on the SFE and more recently on the so called generalised stacking fault energy (GSFE or γ-surface) are available to predict the alloy's affinity to twinning and the critical twinning stress representing the minimum resolved shear stress required to initiate the twinning deformation mechanism. One can employ well established experimental techniques to measure the SFE. On the other hand, one needs to resort to ab initio calculations based on density functional theory (DFT) to compute the GSFE of austenitic steels and derive parameters like the twinnability and the critical twinning stress.  We discuss the effect of the stacking fault energy on the deformation behaviour for two different austenitic stainless steels. We calculate the GSFE of the selected alloys and based on different models, we predict their tendency for twinning and the critical twinning stress. The theoretical predictions are contrasted with tensile tests and electron backscatter diffraction (EBSD) measurements. Several conventional and in situ tensile test are performed to verify the theoretical results. We carry out EBSD measurements on interrupted and fractured specimens and during tensile tests to closely follow the development of the microstructure. We take into account the role of the intrinsic energy barriers in our predictions and introduce a new and so far unique way to experimentally obtain the GSFE of austenitic stainless steels. Previously, only the SFE could be measured precisely by well-designed experiments. In the present thesis we go further and propose a technique that can provide accurate unstable stacking fault energy values for any austenitic alloy exhibiting twinning. / Austenitiska rostfria stål är främst kända för sin exceptionella korrosionsbeständighet. De har en ytcentrerad kubisk (FCC) struktur som stabiliseras genom att nickel tillsätts till Fe-Cr legeringen. Fe-Cr-Ni-systemet kan utökas ytterligare genom tillsats av andra element såsom Mn, Mo, N, C, etc. för att förbättra egenskaperna. Eftersom austenitiska rostfria stål ofta används som konstruktionsmaterial är det viktigt att kunna förutsäga deras mekaniska egenskaper baserat på deras sammansättning, mikrostruktur, magnetiska tillstånd, etc. I denna avhandling undersöker vi det plastiska deformationsbeteendet hos austenitiska rostfria stål både teoretiskt och experimentellt. I FCC material spelar staplingsfelsenergin (SFE) en viktig roll vid förutsägelsen av deformationsmekanism. Baserat på storleken av SFE kan olika deformationsmekanismer observeras, såsom martensitbildning, tvillingbildning, dissocierad eller odissocierad dislokationsglidning. Alla dessa funktioner påverkar beteendet på olika sätt, därför är det önskvärt att kunna förutsäga deras förekomst. Legering och temperatur har stark inverkan på SFE och därmed legeringarnas mekaniska egenskaper. Flera modeller, baserade på SFE och mer nyligen på den så kallade generaliserade staplingsfelenergin (GSFE eller γ-surface), är tillgängliga för att förutsäga legeringens benägenhet till tvillingbildning och den kritiska spänning som representerar den minsta upplösta skjuvspänningen som krävs för att initiera tvillingbildning. Man kan använda ab initio beräkningar baserade på täthetsfunktionalteori (DFT) för att beräkna GSFE för austenitiska stål och härleda parametrar som twinnability och kritisk tvillingsspänning. Vi diskuterar effekten av staplingsfelenergi på deformationsbeteendet för två olika austenitiska rostfria stål. Vi beräknar GSFE för de valda legeringarna och baserat på olika modeller, förutsäger vi deras tendens till tvillingbildning och den kritiska tvillingsspänningen. De teoretiska förutsägelserna jämförs med resultat från dragprov och bakåtspridd elektron diffraktion (EBSD). Flera konventionella och in situ dragprov utfördes för att verifiera de teoretiska resultaten. Vi utförde EBSD-mätningar på dragprov som avbrutits vid olika töjningar och efter brott samt med in situ dragprov för att följa utvecklingen av mikrostrukturen noggrant. Vi tar hänsyn till de inre energibarriärernas roll i våra förutsägelser och presenterar ett nytt sätt att experimentellt få GSFE av austenitiska rostfria stål. Tidigare kunde endast SFE mätas tillförlitligt genom väl utformade experiment. I den aktuella avhandlingen går vi vidare och föreslår en teknik som kan ge noggranna värden för den instabila staplingsfelenergin för alla austenitiska legeringar som uppvisar tvillingbildning.

No description available.