Keivan Esfarjani

Bio: Keivan Esfarjani is an academic researcher from University of Virginia. The author has contributed to research in topics: Phonon & Thermal conductivity. The author has an hindex of 49, co-authored 188 publications receiving 10427 citations. Previous affiliations of Keivan Esfarjani include Sharif University of Technology & University of Delaware.

Perspectives on thermoelectrics: from fundamentals to device applications

Abstract: This review is an update of a previous review (A. J. Minnich, et al., Energy Environ. Sci., 2009, 2, 466) published two years ago by some of the co-authors, focusing on progress made in thermoelectrics over the past two years on charge and heat carrier transport, strategies to improve the thermoelectric figure of merit, with new discussions on device physics and applications, and assessing challenges on these topics. Understanding of phonon transport in bulk materials has advanced significantly as the first-principles calculations are applied to thermoelectric materials, and experimental tools are being developed. Some new strategies have been developed to improve electron transport in thermoelectric materials. Fundamental questions on phonon and electron transport across interfaces and in thermoelectric materials remain. With thermoelectric materials reaching high ZT values well above one, the field is ready to take a step forward and go beyond the materials' figure of merit. Developing device contacts and module fabrication techniques, developing a platform for efficiency measurements, and identifying applications are becoming increasingly important for the future of thermoelectrics.

Perspectives on thermoelectrics: from fundamentals to device applications

Abstract: This review is an update of a previous review (A. J. Minnich, et al., Energy Environ. Sci., 2009, 2, 466) published two years ago by some of the co-authors, focusing on progress made in thermoelectrics over the past two years on charge and heat carrier transport, strategies to improve the thermoelectric figure of merit, with new discussions on device physics and applications, and assessing challenges on these topics. Understanding of phonon transport in bulk materials has advanced significantly as the first-principles calculations are applied to thermoelectric materials, and experimental tools are being developed. Some new strategies have been developed to improve electron transport in thermoelectric materials. Fundamental questions on phonon and electron transport across interfaces and in thermoelectric materials remain. With thermoelectric materials reaching high ZT values well above one, the field is ready to take a step forward and go beyond the materials' figure of merit. Developing device contacts and module fabrication techniques, developing a platform for efficiency measurements, and identifying applications are becoming increasingly important for the future of thermoelectrics.

Heat transport in silicon from first-principles calculations

Abstract: Using harmonic and anharmonic force constants extracted from density functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First, from the harmonic, cubic, and quartic force constants, we construct a force field for molecular dynamics. It is exact in the limit of small atomic displacements and thus does not suffer from inaccuracies inherent in semiempirical potentials such as Stillinger-Weber's. By using the Green-Kubo formula and molecular dynamics simulations, we extract the bulk thermal conductivity. This method is accurate at high temperatures where three-phonon processes need to be included to higher orders, but may suffer from size scaling issues. Next, we use perturbation theory (Fermi golden rule) to extract the phonon lifetimes and compute the thermal conductivity $\ensuremath{\kappa}$ from the relaxation-time approximation. This method is valid at most temperatures, but will overestimate $\ensuremath{\kappa}$ at very high temperatures, where higher-order processes neglected in our calculations also contribute. As a test, these methods are applied to bulk crystalline silicon, and the results are compared and differences are discussed in more detail. The presented methodology paves the way for a systematic approach to model heat transport in solids using multiscale modeling, in which the relaxation time due to anharmonic three-phonon processes is calculated quantitatively, in addition to the usual harmonic properties such as phonon frequencies and group velocities. It also allows the construction of an accurate bulk interatomic potentials database.

High thermoelectric performance by resonant dopant indium in nanostructured SnTe

Abstract: From an environmental perspective, lead-free SnTe would be preferable for solid-state waste heat recovery if its thermoelectric figure-of-merit could be brought close to that of the lead-containing chalcogenides. In this work, we studied the thermoelectric properties of nanostructured SnTe with different dopants, and found indium-doped SnTe showed extraordinarily large Seebeck coefficients that cannot be explained properly by the conventional two-valence band model. We attributed this enhancement of Seebeck coefficients to resonant levels created by the indium impurities inside the valence band, supported by the first-principles simulations. This, together with the lower thermal conductivity resulting from the decreased grain size by ball milling and hot pressing, improved both the peak and average nondimensional figure-of-merit (ZT) significantly. A peak ZT of ∼1.1 was obtained in 0.25 atom % In-doped SnTe at about 873 K.

Coherent phonon heat conduction in superlattices.

Abstract: The control of heat conduction through the manipulation of phonons as coherent waves in solids is of fundamental interest and could also be exploited in applications, but coherent heat conduction has not been experimentally confirmed. We report the experimental observation of coherent heat conduction through the use of finite-thickness superlattices with varying numbers of periods. The measured thermal conductivity increased linearly with increasing total superlattice thickness over a temperature range from 30 to 150 kelvin, which is consistent with a coherent phonon heat conduction process. First-principles and Green’s function–based simulations further support this coherent transport model. Accessing the coherent heat conduction regime opens a new venue for phonon engineering for an array of applications.

Fast parallel algorithms for short-range molecular dynamics

Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

疟原虫var基因转换速率变化导致抗原变异[英]／Paul H, Robert P, Christodoulou Z, et al//Proc Natl Acad Sci U S A

Abstract: 抗原变异可使得多种致病微生物易于逃避宿主免疫应答。表达在感染红细胞表面的恶性疟原虫红细胞表面蛋白1（PfPMP1）与感染红细胞、内皮细胞、树突状细胞以及胎盘的单个或多个受体作用，在黏附及免疫逃避中起关键的作用。每个单倍体基因组var基因家族编码约60种成员，通过启动转录不同的var基因变异体为抗原变异提供了分子基础。

High-performance bulk thermoelectrics with all-scale hierarchical architectures

Abstract: Controlling the structure of thermoelectric materials on all length scales (atomic, nanoscale and mesoscale) relevant for phonon scattering makes it possible to increase the dimensionless figure of merit to more than two, which could allow for the recovery of a significant fraction of waste heat with which to produce electricity.