Thermodynamic modeling of selected ternary systems containing Y and CALPHAD simulation of CoNiCrAlY metallic coatings

Metallic coatings can improve the high temperature resistance of superalloys serving in the gas turbines. In general they are Al–Co–Cr–Ni alloys with small Y additions to improve oxide scale adherence.In order to complete the construction of a thermodynamic database for coatings, thermodynamic assessments of four ternary systems have been performed by means of the CALPHAD method, namely Al–Co–Y, Al–Ni–Y, Al–Cr–Y and Co–Ni–Y. All of the experimental phase diagrams and thermodynamic data available in the literature were critically reviewed. The liquid, fcc, bcc and hcp phases were modeled as substitutional solutions. The order-disorder model has been adopted to describe the A1/L1₂ and A2/B2 phase relations. A series of ternary compounds have been modeled during the present work according to the crystal structure or composition. As a result a satisfactory agreement was obtained between our calculations and the experimental data used in the assessment.Finally, interaction parameters calculated in this work have been merged in the thermodynamic database for the simulation of Al–Co–Cr–Ni–Y alloys. This has been validated by comparing our calculations with experimental data regarding selected Ni-based and Co-based alloy coatings.     

多金属3D打印的SLM设备工艺参数库试验研究

针对特定的金属3D打印机,加工不同金属均需反复实验,因此建立成形工艺参数数据库十分必要。以某国产金属打印设备为研究对象,以加工Al Si10Mg合金的工艺方法为例,采用正交试验方法和微观组织分析法验证其选择最佳工艺参数组合的正确性,最终通过多种金属的加工得到该设备的激光功率、扫描间距、扫描速度对打印不同金属的致密度、抗拉强度以及断后伸长率的影响的规律。结果显示选择激光功率时要充分考虑金属的熔点、易氧化、反光率等特性,扫描间距对成形不同金属的力学性能影响敏感度最大,为建立更多金属成形工艺数据库提供了参考。     

Thermodynamic assessments of the U–Nb–Mo and U–Nb–Cr ternary systems

The thermodynamic assessments of the U–Nb–Mo and U–Nb–Cr systems have been performed by using the CALPHAD (Calculation of Phase Diagrams) method on the basis of critical evaluation of phase diagram data reported in literature. The reported individual solution phases, i.e. liquid, (αU), (βU), γ, δ and two intermetallic compounds, i.e. MoU₂ and NbCr₂, have been modeled. The modeling covers the whole composition range and a wide temperature range. By utilizing the available thermodynamic parameters of the sub-binary systems, the U–Nb–Mo and U–Nb–Cr systems have been thermodynamically assessed and a series of self-consistent parameters have been obtained for the first time, which can reproduce most of the phase diagram and thermodynamic data to provide guidance for the design of nuclear fuels.     

Study of non-equilibrium dendrite growth in an undercooled alloy

ABSTRACT

Nonequilibrium thermodynamics and transportation kinetics near the propagating solid–liquid interface dominates the rapid solidification process, which is far from a thermodynamically stable state. Rapid solidification process can be described more precisely using quantitative thermodynamic calculation of phase diagram with nonlinear liquidus and solidus and evaluating the nonequilibrium effect in diffusion kinetics. Based on these basic principles, we have used a current nonequilibrium dendrite growth model to describe the rapid solidification process and the recalescence temperature of deeply undercooled alloys. Evolution of the key fundamental solidification parameters was also evaluated. The experimental data agree well with the model prediction.     

Synergistic effect of co-alloying elements on site preferences and elastic properties of Ni3Al: A first-principles study

The site preferences of co-alloying elements (Mo–Ta, Mo–Re, Mo–Cr) in Ni₃Al are studied using first-principles calculations, and the effects of these alloying elements on the elastic properties of Ni₃Al are evaluated by elastic property calculations. The results show that the Mo–Ta, Mo–Re and Mo–Cr atom pairs all prefer Al–Al sites and the spatial neighbor relation of substitution sites almost has no influence on the site preference results. Furthermore, the Young's modulus of Ni₃Al increases much higher by substituting Al–Al sites with co-alloying atoms, among which Mo–Re has the best strengthening effect. The enhanced chemical bondings between alloying atoms and their neighbor host atoms are considered to be the main strengthening mechanism of the alloying elements in Ni₃Al.     

Material design and development: From classical thermodynamics to CALPHAD and ICME approaches

This paper presents an overview and examples of material design and development using (1) classical thermodynamics; (2) CALPHAD (calculation of phase diagrams) modeling; and (3) Integrated Computational Materials Engineering (ICME) approaches. Although the examples are given in lightweight aluminum and magnesium alloys for structural applications, the fundamental methodology and modeling principles are applicable to all materials and engineering applications. The examples in this paper have demonstrated the effectiveness and limitations of classical thermodynamics in solving specific problems (such as nucleation during solidification and solid-state precipitation in aluminum alloys). Computational thermodynamics and CALPHAD modeling, when combined with critical experimental validation, have been used to guide the selection and design of new magnesium alloys for elevated-temperature applications. The future of material design and development will be based on a holistic ICME approach. However, key challenges exist in many aspects of ICME framework, such as the lack of diffusion/mobility databases for many materials systems, limitation of current microstructural modeling capability and integration tools for simulation codes of different length scales.     

Alloy optimisation of bainitic steel for large plastic mould

Based on the phase transformation theories, especially the T₀ concept of bainite transformation, alloy optimisation of bainitic steel with carbides has been carried out aiming at the produce of plastic mould with large cross-section. The effect of manganese and silicon on proeutectoid ferrite and bainite transformation is explored by dilatometric analysis, XRD and different microscopy techniques. The results show that after the alloy optimisation, the transformation of proeutectoid ferrite is suppressed and when the cooling rate is lower than 0·1°C?s^??1, the new lower bainite transformation appears by decreasing carbon capacity of austenite and promoting carbide precipitation. Industrial production proves that the optimised alloy SDP1 can meet the demand for the plastic mould with the thickness of 1050?mm.     

Accelerated exploration of multi-principal element alloys for structural applications

A strategy for accelerated discovery and exploration of multi-principal element alloys was developed and used to identify new alloys within a design window of desired microstructures and properties. As an example, the strategy was applied to analyze thousands of 3- 4-, 5- and 6-component alloys at equiatomic compositions of the alloying elements. Currently available thermodynamic databases were used to assess equilibrium phase diagrams for these alloys. The validity and reliability of the calculated phase diagrams were estimated based on the extent of experimental binary and ternary data used to build the respective thermodynamic databases. Alloys with specific characteristics, such as single-phase solid solution alloys with the use temperature above 1000 °C, were identified using an automated analysis of the calculated phase diagrams. The density, elastic moduli and costs of these alloys were estimated using the rule of mixtures of pure elements and were used as additional criteria for alloy selection. This approach allowed rapid, albeit preliminary, screening of many thousands of alloys and identification of promising candidate compositions, some of which are reported in this paper, for more time intensive experimental validations and assessments.     

柱状晶Cu-Al-Be形状记忆合金低温压缩性能研究

利用竖直下拉式热型连铸技术制备柱状晶Cu-Al-Be形状记忆合金,其马氏体相变结束温度(Mf)在-50℃以下,柱状晶生长方向为轴向。在温度低于Mf时,对普通多晶、平行于柱状晶方向和垂直于柱状晶方向的试样分别进行单向压缩试验,并进行金相组织观察与断口形貌分析。结果发现,柱状晶Cu-Al-Be合金杆件组织结构为类似于贝壳的仿生结构且断裂形式相似,垂直于柱状晶方向的试样塑性最好,断裂前吸收能量最高,综合性能最好。     

Sr变质对蛇形通道浇注Al-22Si-Cu合金组织的影响

采用纯铜蛇形通道浇注和Sr变质的复合工艺,对Al-22Si-Cu过共晶合金组织与性能进行研究。结果表明,蛇形通道工艺可将初生Si晶粒尺寸从90μm细化至28.03μm。随着Sr含量增加,初生Si的析出温度降低,合金的孪晶密度和初生Si尺寸均先增大后减小,当Sr含量为0.09%时达到最大值;共晶Si由长针状转变为纤维状;Sr含量为0.12%时,合金的抗拉强度达到212.32MPa。