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| 1 | Uncovering electron scattering mechanisms in NiFeCoCrMn derived concentrated solid solution and high entropy alloys显示文摘Whilst it has long been known that disorder profoundly affects transport properties,recent measurements on a series of solid solution 3d-transition metal alloys reveal two orders of magnitude variations in the residual resistivity.Using ab initio methods,we demonstrate that,while the carrier density of all alloys is as high as in normal metals,the electron mean-free-path can vary from~10Å(strong scattering limit)to~103Å(weak scattering limit).Here,we delineate the underlying electron scattering mechanisms responsible for this disparate behavior.While site-diagonal,spin dependent,potential scattering is always dominant,for alloys containing only Fe,Co,and Ni the majority-spin channel experiences negligible disorder scattering,thereby providing a short circuit,while for Cr/Mn containing alloys both spin channels experience strong disorder scattering due to an electron filling effect.Somewhat surprisingly,other scattering mechanisms-including displacement,or size effect,scattering which has been shown to strongly correlate with such diverse properties as yield strength—are found to be relatively weak in most cases. | Sai Mu German D.Samolyuk Sebastian Wimmer Maria C.Troparevsky Suffian N.Khan Sergiy Mankovsky Hubert Ebert George M.Stocks | 2019 | npj Computational Materials2019，，1： | 1 |
| 2 | Evaluation of the energy efficiency of enzyme fermentation by mechanistic modeling显示文摘 | Mads O.Albaek Krist V.Gernaey Morten S.Hansen Stuart M.Stocks | 2012 | Biotechnol. Bioeng2012，，4： | 1 |
| 3 | Unfolding the complexity of phonon quasi-particle physics in disordered materials显示文摘The concept of quasi-particles forms the theoretical basis of our microscopic understanding of emergent phenomena associated with quantum-mechanical many-body interactions.However,the quasi-particle theory in disordered materials has proven difficult,resulting in the predominance of mean-field solutions.Here,we report first-principles phonon calculations and inelastic X-ray and neutron-scattering measurements on equiatomic alloys(NiCo,NiFe,AgPd,and NiFeCo)with force-constant dominant disorder—confronting a key 50-year-old assumption in the Hamiltonian of all mean-field quasi-particle solutions for off-diagonal disorder.Our results have revealed the presence of a large,and heretofore unrecognized,impact of local chemical environments on the distribution of the species-pair-resolved force-constant disorder that can dominate phonon scattering.This discovery not only identifies a critical analysis issue that has broad implications for other elementary excitations,such as magnons and skyrmions in magnetic alloys,but also provides an important tool for the design of materials with ultralow thermal conductivities. | Sai Mu Raina J.Olsen Biswanath Dutta Lucas Lindsay German D.Samolyuk Tom Berlijn Eliot D.Specht Ke Jin Hongbin Bei Tilmann Hickel Bennet C.Larson George M.Stocks | 2020 | npj Computational Materials2020，，1： | 0 |
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