Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys

机器学习势预测多组分过渡金属碳化物的可合成性、硬度和堆叠顺序

Synthesizability, hardness, and stacking order in multicomponent transition metal carbides from machine-learned potentials

通过微调MACE机器学习原子间势，结合自由能模型和弹性硬度代理，筛选了1500多种等原子组成，预测了多组分过渡金属碳化物的热力学稳定性和硬度，并发现了一类新的堆叠有序相。

Screening of generalized stacking fault energies, surface energies and intrinsic ductile potency of refractory multicomponent alloys

Body-centered cubic (bcc) refractory multicomponent alloys are of great interest due to their remarkable strength at high temperatures. Meanwhile, further optimizing the chemical compositions of these alloys to achieve a combination of high strength and room-temperature ductility remains challenging, which would require systematic predictions of the correlated alloy properties across a vast compositional space. In the present work, we performed first-principles calculations with the special quasi-random structure (SQS) method to predict the unstable stacking fault energy ($γ_{usf}$) of the $(1…

零维堆垛域实现增材制造钛的强塑性协同

Zero-Dimensional Stacking Domains Enable Strong-Ductile Synergy in Additive Manufactured Titanium

研究借助多层电子叠层成像揭示增材制造氧调控纯钛中的零维堆垛域，说明其促进滑移与加工硬化，使Ti-0.45O强度和塑性较传统纯钛均提升三倍。

Machine-learning potentials enable predictive $\textit{and}$ tractable high-throughput screening of random alloys

We present an automated procedure for computing stacking fault energies in random alloys from large-scale simulations using moment tensor potentials (MTPs) with the accuracy of density functional theory (DFT). To that end, we develop an algorithm for training MTPs on random alloys. In the first step, our algorithm constructs a set of ~10000 or more training candidate configurations with 50-100 atoms that are representative for the atomic neighborhoods occurring in the large-scale simulation. In the second step, we use active learning to reduce this set to ~100 most distinct configurations - fo…

化学复杂合金中分布型层错能量学的证据及其对变形的影响

Evidence for Distributed Fault Energetics and Their Impact on Deformation in a Chemically Complex Alloy

本研究提出基于分布的框架，将实验堆垛层错宽度与表观层错能量关联，揭示CrCoNi中分布型能量景观及其对变形机制的影响，为理解化学复杂合金变形提供实验锚定方法。